N-{3-[(trichloropyrimidin-4-yl)amino]phenyl}-4-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase编号: 95399
• 分子式: C17H10Cl3F3N4O2S
• 平均质量: 497.7061096
• 单一同位素质量: 495.95421428
• SMILES: S(=O)(=O)(c1ccc(cc1)C(F)(F)F)Nc1cccc(c1)Nc1c(c(nc(n1)Cl)Cl)Cl
• Canonical SMILES: Clc1nc(Nc2cccc(c2)NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c(c(n1)Cl)Cl
• InChI: InChI=1S/C17H10Cl3F3N4O2S/c18-13-14(19)25-16(20)26-15(13)24-10-2-1-3-11(8-10)27-30(28,29)12-6-4-9(5-7-12)17(21,22)23/h1-8,27H,(H,24,25,26)
• InChIKey: CKAQEUSSCMCPQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(trichloropyrimidin-4-yl)amino]phenyl}-4-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC传统名: N-{3-[(trichloropyrimidin-4-yl)amino]phenyl}-4-(trifluoromethyl)benzenesulfonamide
• 别名: N1-{3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl}-4-(trifluoromethyl)benzene-1-sulphonamide

登记号

• MDL号: MFCD00108782
• PubChem SID: 162082048
• PubChem CID: 2779702

理论计算性质

• Acid pKa: 7.795341
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.784506
• LogD (pH = 7.4): 5.659063
• Log P: 5.7864494
• 摩尔折射率: 110.4974 cm^3
• 极化性: 41.431038 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false