2-chloro-N-{3-chloro-4-[(4-chlorobenzenesulfonyl)methyl]phenyl}acetamide

• ChemBase编号: 86507
• 分子式: C15H12Cl3NO3S
• 平均质量: 392.68468
• 单一同位素质量: 390.96034729
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)Cc1c(cc(cc1)NC(=O)CCl)Cl
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)Cl)CS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H12Cl3NO3S/c16-8-15(20)19-12-4-1-10(14(18)7-12)9-23(21,22)13-5-2-11(17)3-6-13/h1-7H,8-9H2,(H,19,20)
• InChIKey: IFCSBVUIIBRMGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{3-chloro-4-[(4-chlorobenzenesulfonyl)methyl]phenyl}acetamide
• IUPAC传统名: 2-chloro-N-{3-chloro-4-[(4-chlorobenzenesulfonyl)methyl]phenyl}acetamide
• 别名: N1-(3-chloro-4-{[(4-chlorophenyl)sulphonyl]methyl}phenyl)-2-chloroacetamide

登记号

• MDL号: MFCD00662647
• PubChem SID: 162073623
• PubChem CID: 2799142

理论计算性质

• Acid pKa: 13.17566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.67336
• LogD (pH = 7.4): 3.6733596
• Log P: 3.67336
• 摩尔折射率: 93.817 cm^3
• 极化性: 36.479485 Å^3
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true