4-methyl-N-(2,3,5-trichloro-6-cyanopyridin-4-yl)benzene-1-sulfonamide

• ChemBase编号: 80137
• 分子式: C13H8Cl3N3O2S
• 平均质量: 376.64552
• 单一同位素质量: 374.94028055
• SMILES: S(=O)(=O)(c1ccc(cc1)C)Nc1c(c(nc(c1Cl)Cl)C#N)Cl
• Canonical SMILES: N#Cc1nc(Cl)c(c(c1Cl)NS(=O)(=O)c1ccc(cc1)C)Cl
• InChI: InChI=1S/C13H8Cl3N3O2S/c1-7-2-4-8(5-3-7)22(20,21)19-12-10(14)9(6-17)18-13(16)11(12)15/h2-5H,1H3,(H,18,19)
• InChIKey: BDCOOVZMYRTZKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2,3,5-trichloro-6-cyanopyridin-4-yl)benzene-1-sulfonamide
• IUPAC传统名: 4-methyl-N-(2,3,5-trichloro-6-cyanopyridin-4-yl)benzenesulfonamide
• 别名: N1-(2,3,5-trichloro-6-cyano-4-pyridyl)-4-methylbenzene-1-sulphonamide

登记号

• MDL号: MFCD00498515
• PubChem SID: 162067257
• PubChem CID: 562854

理论计算性质

• Acid pKa: 9.884747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.030902
• LogD (pH = 7.4): 4.0296597
• Log P: 4.0309176
• 摩尔折射率: 86.5998 cm^3
• 极化性: 33.84801 Å^3
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true