N-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-2-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase编号: 95879
• 分子式: C16H10Cl2F3N3O2S
• 平均质量: 436.2357096
• 单一同位素质量: 434.9822876
• SMILES: S(=O)(=O)(c1ccccc1C(F)(F)F)Nc1ccc(cc1)n1c(c(Cl)nc1)Cl
• Canonical SMILES: Clc1ncn(c1Cl)c1ccc(cc1)NS(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H10Cl2F3N3O2S/c17-14-15(18)24(9-22-14)11-7-5-10(6-8-11)23-27(25,26)13-4-2-1-3-12(13)16(19,20)21/h1-9,23H
• InChIKey: SMDLCSNRPCPDAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-2-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC传统名: N-[4-(4,5-dichloroimidazol-1-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
• 别名: N1-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-2-(trifluoromethyl)benzene-1-sulphonamide

登记号

• MDL号: MFCD00112873
• PubChem SID: 162082528
• PubChem CID: 2780571

理论计算性质

• Acid pKa: 7.528839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.722044
• LogD (pH = 7.4): 3.507881
• Log P: 3.7266
• 摩尔折射率: 107.4843 cm^3
• 极化性: 37.414543 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true