837-18-3 (N-(苄基)苯磺酰胺,N-Benzylbenzenesulfonamide)

CAS号:
837-18-3
中文名称:
N-(苄基)苯磺酰胺
英文名称:
N-Benzylbenzenesulfonamide
分子式:
C13H13NO2S
分子量:
247.3128221035

N-(苄基)苯磺酰胺(837-18-3)名称与标识符

名称

中文别名:
N-(苄基)苯磺酰胺;
英文别名:
Benzenesulfonamide,N-(phenylmethyl)-;N-Benzylbenzenesulfonamide;N-(Benzyl)benzenesulfonamide;Benzenesulfonamide,N-benzyl;benzenesulfonic acid benzylamide;N-benzyl-4-methybenzenesulfonamide;N-phenylsulfonylbenzylamine;Benzenesulfonamide, N-benzyl- (6CI, 7CI, 8CI);N-(Phenylmethyl)benzenesulfonamide (ACI);AZVIII 44D;N-Benzenesulfonyl-N-benzylamine;NSC 25016;SCHEMBL407414;Z45508779;STK024100;NCGC00326250-01;CCG-52348;CHEMBL1945331;AI3-30853;BDBM50575973;NSC25016;SR-01000641590-1;Maybridge1_001915;CS-0156266;Oprea1_317365;SY083080;Benzenesulfonamide, N-benzyl-;N-benzyl-benzenesulfonamide;MFCD00092709;HMS546P01;AKOS000431177;837-18-3;Benzenesulfonamide, N-(phenylmethyl)-;2-12-00-00571 (Beilstein Handbook Reference);DTXSID50232531;AG-205/01770064;NSC-25016;DS-007017;AR3641;BRN 2215451;AB01320820-02;MS-7256;Oprea1_068185;

标识符

MDL:
MFCD00092709
InChIKey:
GRTPAOVVVLZLDP-UHFFFAOYSA-N
Inchi:
1S/C13H13NO2S/c15-17(16,13-9-5-2-6-10-13)14-11-12-7-3-1-4-8-12/h1-10,14H,11H2
SMILES:
O=S(C1C=CC=CC=1)(NCC1C=CC=CC=1)=O

N-(苄基)苯磺酰胺(837-18-3)物化性质

实验特性

  • LogP : 3.63680
  • PSA : 54.55000
  • 折射率 : 1.598
  • 沸点 : 409.5 °C at 760 mmHg
  • 闪点 : 201.5 °C
  • 颜色与性状 : White to Yellow Solid
  • 密度 : 1.232

计算特性

  • 精确分子量 : 247.06700
  • 氢键供体数量 : 1
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 4
  • 同位素质量 : 247.067
  • 重原子数量 : 17
  • 复杂度 : 309
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 2.4
  • 拓扑分子极性表面积 : 54.6A^2

N-(苄基)苯磺酰胺(837-18-3)安全信息

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N-(苄基)苯磺酰胺(837-18-3)合成路线

合成路线:1 步
反应条件:
参考文献:
Synthesis of N-alkylsulfonamides by borane-dimethyl sulfide reduction of N-acylsulfonamides
James, Samantha N.; et al, Tetrahedron Letters, 2015, 56(16), 2059-2061
合成路线:1 步
反应条件:
参考文献:
Direct conversion of thiols and disulfides into sulfonamides
Bahrami, Kiumars; et al, Tetrahedron Letters, 2010, 51(37), 4843-4846
合成路线:1 步
反应条件:
参考文献:
Convenient one-pot synthesis of sulfonamides from thiols and disulfides using 1,3-dichloro-5,5-dimethylhydantoin (DCH)
Veisi, Hojat, Bulletin of the Korean Chemical Society, 2012, 33(2), 383-386
合成路线:1 步
反应条件:
参考文献:
Convenient one-pot synthesis of sulfonamides and sulfonyl azides from thiols using N-chlorosuccinimide
Veisi, Hojat; et al, Synlett, 2011, (16), 2315-2320
合成路线:1 步
反应条件:
参考文献:
Direct conversion of thiols and disulfides into sulfonamides
Bahrami, Kiumars; et al, Tetrahedron Letters, 2010, 51(37), 4843-4846
合成路线:1 步
反应条件:
参考文献:
Convenient one-pot synthesis of sulfonamides from thiols and disulfides using 1,3-dichloro-5,5-dimethylhydantoin (DCH)
Veisi, Hojat, Bulletin of the Korean Chemical Society, 2012, 33(2), 383-386
合成路线:1 步
反应条件:
参考文献:
Synthesis of Sulfonic Acid Derivatives by Oxidative Deprotection of Thiols Using tert-Butyl Hypochlorite
Joyard, Yoann; et al, Organic Letters, 2013, 15(9), 2294-2297
合成路线:1 步
反应条件:
参考文献:
Light-Driven Reductive Cleavage of Sulfonamides Promoted by Thiourea Organophotosensitizers
Brom, Jules; et al, Journal of Organic Chemistry, 2023, 88(9), 5923-5935
合成路线:1 步
反应条件:
参考文献:
[2.2]Paracyclophane-based coumarins: effective organo-photocatalysts for light-induced desulfonylation processes
Brom, Jules; et al, ChemRxiv, 2023, 1, 1-11
合成路线:1 步
反应条件:
参考文献:
Palladium-Catalyzed Regio- and Chemo-selective Reactions of 2-Bromobenzyl Bromides: Expanding the Scope for the Synthesis of Biaryls Fused to a Seven-Membered Sultam
Laha, Joydev K.; et al, European Journal of Organic Chemistry, 2015, 2015(36), 7885-7891
合成路线:1 步
反应条件:
参考文献:
Palladium-Catalyzed N-Alkylation of Amides and Amines with Alcohols Employing the Aerobic Relay Race Methodology
Yu, Xiaochun; et al, Chinese Journal of Chemistry, 2012, 30(10), 2322-2332
合成路线:1 步
反应条件:
参考文献:
Discovery and Mechanistic Studies of a General Air-Promoted Metal-Catalyzed Aerobic N-Alkylation Reaction of Amides and Amines with Alcohols
Liu, Chuanzhi; et al, Journal of Organic Chemistry, 2011, 76(14), 5759-5773
合成路线:1 步
反应条件:
参考文献:
Amide Iridium Complexes As Catalysts for Transfer Hydrogenation Reduction of N-sulfonylimine
Wen, Huiling; et al, Journal of Organic Chemistry, 2021, 86(5), 3850-3859
合成路线:1 步
反应条件:
参考文献:
Polyboramines for Hydrogen Release: Polymers Containing Lewis Pairs in their Backbone
Ledoux, Audrey; et al, Angewandte Chemie, 2015, 54(52), 15744-15749
合成路线:1 步
反应条件:
参考文献:
Chemoselective Cleavage of Acylsulfonamides and Sulfonamides by Aluminum Halides
Sang, Dayong ; et al, Journal of Organic Chemistry, 2022, 87(5), 3586-3595
合成路线:1 步
反应条件:
参考文献:
Metal-Free Direct Construction of Sulfonamides via Iodine-Mediated Coupling Reaction of Sodium Sulfinates and Amines at Room Temperature
Wei, Wei; et al, Advanced Synthesis & Catalysis, 2015, 357(5), 987-992
合成路线:1 步
反应条件:
参考文献:
One-Pot Synthesis of Sulfonamides from Sodium Sulfinates and Amines via Sulfonyl Bromides
Wu, Sixue; et al, Synlett, 2016, 27(19), 2699-2704
合成路线:1 步
反应条件:
参考文献:
Electrochemical synthesis of sulfonamides in a graphite powder macroelectrode
Vicente, Dmistocles A.; et al, Green Chemistry, 2020, 22(16), 5262-5266
合成路线:1 步
反应条件:
参考文献:
Synthesis of enantiomerically pure 1,2-diamines by reductive coupling of tricarbonyl(benzaldimine)chromium complexes
Taniguchi, Nobukazu; et al, Synlett, 1997, (1), 51-53
合成路线:1 步
反应条件:
参考文献:
The chemistry of N-substituted benzotriazoles. Part 19 [1]. N-alkylation of sulfonamides
Katritzky, Alan R.; et al, Chemica Scripta, 1989, 29(1), 27-31
合成路线:1 步
反应条件:
参考文献:
An Easy Microwave-Assisted Synthesis of Sulfonamides Directly from Sulfonic Acids
De Luca, Lidia; et al, Journal of Organic Chemistry, 2008, 73(10), 3967-3969
合成路线:1 步
反应条件:
参考文献:
Microwave assisted, Cu-catalyzed synthesis of sulfonamides using sodium sulfinates and amines
Nikam, Anil; et al, Phosphorus, 2023, 198(10), 800-807
合成路线:1 步
反应条件:
参考文献:
Preparation of sulfonamides from sodium sulfonates. Ph3PBr2 and Ph3PCl2 as a mild halogenating reagent for sulfonyl bromides and sulfonyl chlorides
Kataoka, Tadashi; et al, Synthesis, 1998, (4), 423-426
合成路线:1 步
反应条件:
参考文献:
Green and scalable aldehyde-catalyzed transition metal-free dehydrative N-alkylation of amides and amines with alcohols
Xu, Qing; et al, Advanced Synthesis & Catalysis, 2013, 355(1), 73-80
合成路线:1 步
反应条件:
参考文献:
Efficient and Practical Synthesis of Sulfonamides Utilizing SO2 Gas Generated On Demand
Leung, Gulice Yiu Chung; et al, Organic Process Research & Development, 2020, 24(4), 546-554
合成路线:1 步
反应条件:
参考文献:
Direct conversion of azides to carbamates and sulfonamides using Fe/NH4Cl: effect of sonication
Chandrasekhar, S.; et al, Tetrahedron Letters, 2000, 41(41), 7969-7972
合成路线:1 步
反应条件:
参考文献:
One-pot synthesis of sulfonamides from methyl sulfinates using ultrasound
Garcia Ruano, Jose L.; et al, Tetrahedron, 2011, 67(16), 2905-2910
合成路线:1 步
反应条件:
参考文献:
Solid-supported dichloro[1,3,5]-triazine: a versatile synthetic auxiliary for direct synthesis of N-sulfonylamines from sulfonic acid and amine
Gholap, Somnath S.; et al, Jordan Journal of Chemistry, 2012, 7(3), 279-285
合成路线:1 步
反应条件:
参考文献:
Nickel-catalyzed product-controllable amidation and imidation of sp3 C-H bonds in substituted toluenes with sulfonamides
Li, Ze-lin; et al, Organic & Biomolecular Chemistry, 2017, 15(6), 1317-1320
合成路线:1 步
反应条件:
参考文献:
Highly Efficient Copper-Catalyzed Amidation of Benzylic Hydrocarbons Under Neutral Conditions
Howard, Eva-Louise; et al, European Journal of Organic Chemistry, 2018, 2018(6), 794-797
合成路线:1 步
反应条件:
参考文献:
A Route to O-Aminosulfonates and Sulfonamides through Insertion of Sulfur Dioxide and Hydrogen Atom Transfer
Liu, Tong; et al, Advanced Synthesis & Catalysis, 2017, 359(15), 2653-2659

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