90356-78-8 (N-[4-氰基-3-(三氟甲基)苯基]-3-[(4-氟苯基)硫基]-2-羟基-2-甲基丙酰胺,Bicalutamide Sulfide)

CAS号:
90356-78-8
中文名称:
N-[4-氰基-3-(三氟甲基)苯基]-3-[(4-氟苯基)硫基]-2-羟基-2-甲基丙酰胺
英文名称:
Bicalutamide Sulfide
分子式:
C18H14F4N2O2S
分子量:
398.374577045441

N-[4-氰基-3-(三氟甲基)苯基]-3-[(4-氟苯基)硫基]-2-羟基-2-甲基丙酰胺(90356-78-8)名称与标识符

名称

中文别名:
N-[4-氰基-3-(三氟甲基)苯基]-3-[(4-氟苯基)硫基]-2-羟基-2-甲基丙酰胺;N-[4-氰基-3-(三氟甲基)苯基]-3-(4-氟苯巯基)-2-羟基-2-甲基丙酰胺;1,2-环氧-2-甲基-N-[4-氰基--3-(三氟甲基)苯基]-丙烯酰胺;3-氯苯基碘化锌;N-[4-氰基-3-(三氟甲基)苯基]-3-;比卡鲁胺硫(比卡鲁胺EP杂质J);硫化比卡鲁胺;硫化比鲁卡胺;
英文别名:
N-(4-Cyano-3-(trifluoromethyl)phenyl)-3-((4-fluorophenyl)thio)-2-hydroxy-2-methylpropanamide;BICALUTAMIDE-SULFIDE (BICALUTAMIDE ASH);n-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methylpropionamide;Bicalutamide Intermediate;N-[4-Cyano-3-trifluoromethy phenyl]-S-(4-fluorophenylthio)-2-hydrdoxy-2-methyl-propionamide;4-OYANO-3-TRIFLUOROMETHYL-N-[3-(4-FLUOROPHENYLTHIO)-2-HYDROXYL-2-METHYLPROPIONYL]ANILINE;Bicalutamide Sulfide;N-(4-Cyano-3-(trifluoromethyl)phenyl)-3-((4-fluoro-phenyl)thio)-2-hydroxy-2-methylpropanamide;N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-3-[(4-Fluorophenyl)thio]-2-Hydroxy-2-Methy;N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methylpropanamide;4-cyano-3-trifluoromethyl-N-(3-p-fluorophenylthio-2-hydroxy-2-methylpropionyl)aniline;4-CYANO-3-TRIFLUOROMETHYL-N-[3-(4-FLUOROPHENYLTHIO)-2-HYDROXYL-2-METHYLPROPIONYL]ANILINE;INTERMEDIATE OF BICALUTAMIDE;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfanyl]-2-hydroxy-2-methylpropanamide;N-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-3-[(4-FLUOROPHENYL)THIO]-2-HYDROXY-2-MET;Propanamide,N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methyl-,(?à)-;N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenylsulfanyl)-2-hydroxy-2-methylpropionamide;Propanamide,N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methyl-;N-[4-Cyano-3-(Trifluoromethyl)phenyl]-3-[(4-Fluorophenyl)thio]-2-Hydroxy-2-Methyl Propionamide;N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenylthio)-2-hydroxy-2-methylpropanamide;N-(4-Cyano-3-(trifluoromethyl)phenyl)-3-((4-fluoro-phenyl)thio)-2-hydroxy-2-methylpropan;N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methylpropanamide (ACI);Propanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methyl-, (±)- (ZCI);BICALUTAMIDE IMPURITY J (EP IMPURITY);NS00006352;N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methylpropanamide; N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenylsulfanyl)-2-hydroxy-2-methylpropionamide; Bicalutamide Imp. J (EP); Propanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methyl-, (+/-)-; Bicalutamide Impurity J;Propanamide, N-(4-cyano-3-(trifluoromethyl)phenyl)-3-((4-fluorophenyl)thio)-2-hydroxy-2-methyl-, (+/-)-;UNII-135IE10O4Y;Bicalutamide impurity J [EP];DS-17521;N-(4-Cyano-3-(trifluoromethyl)phenyl)-3-(4-fluorophenylsulfanyl)-2-hydroxy-2-methylpropionamide;(2RS)-N-(4-Cyano-3-(trifluoromethyl)phenyl)-3-((4-fluorophenyl)sulfanyl)-2-hydroxy-2-methylpropanamide;CHEMBL171543;Q27251480;Propanamide, N-(4-cyano-3-(trifluoromethyl)phenyl)-3-((4-fluorophenyl)thio)-2-hydroxy-2-methyl-;DTXSID301020577;EC 618-533-8;SCHEMBL899788;(2RS)-N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfanyl]-2-hydroxy-2-methylpropanamide;N-(4'-Cyano-3'-trifluoro methylphenyl)-3-(4''-fluor rophenilthio)-2-hydroxy-2-methylpropionamide;AC-17498;CS-0154972;135IE10O4Y;BICALUTAMIDE IMPURITY J [EP IMPURITY];N-[4-cyano-3-trifluoromethyl-phenyl]-3-[4-fluorophenyl-thio]-2-hydroxy-2-methyl-propionamide;MFCD08235143;4'-Cyano-3-(4-fluorophenylthio)-2-hydroxy-2-methyl-3'-trifluoromethylpropionanilide;Bicalutamide impurity J;C18H14F4N2O2S;Propanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methyl-;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide;AKOS015836118;90356-78-8;4'-cyano-3-(4-fluorophenylthio)2-hydroxy-2-methyl-3'-trifluoromethylpropionanilide;Bicalutamide sulfide, (+/-)-;N-[4-cyano-3-(trifluoromethyl)-phenyl-]-3-[4-fluorophenylthio]-2-hydroxy-2-methyl-propionamide;

标识符

MDL:
MFCD08235143
InChIKey:
GCGWWKKSGPETMI-UHFFFAOYSA-N
Inchi:
1S/C18H14F4N2O2S/c1-17(26,10-27-14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
SMILES:
N#CC1C(C(F)(F)F)=CC(NC(C(CSC2C=CC(F)=CC=2)(C)O)=O)=CC=1

N-[4-氰基-3-(三氟甲基)苯基]-3-[(4-氟苯基)硫基]-2-羟基-2-甲基丙酰胺(90356-78-8)物化性质

实验特性

  • LogP : 4.27098
  • PSA : 98.42000
  • 折射率 : 1.585
  • 沸点 : 565.6°C at 760 mmHg
  • 熔点 : 109-111°C
  • 蒸气压 : 0.0±1.6 mmHg at 25°C
  • 闪点 : 295.9±30.1 °C
  • 颜色与性状 : No data avaiable
  • 密度 : 1.4±0.1 g/cm3

计算特性

  • 精确分子量 : 398.07100
  • 氢键供体数量 : 2
  • 氢键受体数量 : 8
  • 可旋转化学键数量 : 5
  • 同位素质量 : 398.071
  • 重原子数量 : 27
  • 复杂度 : 571
  • 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 : 1
  • 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) : 3.6
  • 拓扑分子极性表面积 : 98.4

N-[4-氰基-3-(三氟甲基)苯基]-3-[(4-氟苯基)硫基]-2-羟基-2-甲基丙酰胺(90356-78-8)安全信息

N-[4-氰基-3-(三氟甲基)苯基]-3-[(4-氟苯基)硫基]-2-羟基-2-甲基丙酰胺(90356-78-8)生产方法和用途

用途:
比卡鲁胺中间体。

N-[4-氰基-3-(三氟甲基)苯基]-3-[(4-氟苯基)硫基]-2-羟基-2-甲基丙酰胺(90356-78-8)推荐厂家 更多厂家(73)

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N-[4-氰基-3-(三氟甲基)苯基]-3-[(4-氟苯基)硫基]-2-羟基-2-甲基丙酰胺(90356-78-8)合成路线

合成路线:1 步
反应条件:
参考文献:
A process for preparing N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methyl-propanamide and its isomers useful as intermediates for manufacturing bicalutamide
, China, , ,
合成路线:1 步
反应条件:
参考文献:
DMSO-Mediated Difunctionalization of Electron-Deficient Olefins to Access β-Hydroxysulfides with High Chemoselectivity
Gao, Bao ; Liu, Xiaojun; Yan, Qian; Yang, Ruiting; Jiang, Tao; et al, Synthesis, 2022, 54(9), 2258-2266
合成路线:1 步
反应条件:
参考文献:
Auto-oxidative hydroxysulfenylation of alkenes
Huo, Congde; Wang, Yajun; Yuan, Yong; Chen, Fengjuan; Tang, Jing, Chemical Communications (Cambridge, 2016, 52(45), 7233-7236