3-chloro-N-{3-chloro-4-[(4-chlorophenyl)sulfamoyl]phenyl}propanamide

• ChemBase编号: 234669
• 分子式: C15H13Cl3N2O3S
• 平均质量: 407.69932
• 单一同位素质量: 405.97124633
• SMILES: S(=O)(=O)(c1c(cc(NC(=O)CCCl)cc1)Cl)Nc1ccc(Cl)cc1
• Canonical SMILES: ClCCC(=O)Nc1ccc(c(c1)Cl)S(=O)(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C15H13Cl3N2O3S/c16-8-7-15(21)19-12-5-6-14(13(18)9-12)24(22,23)20-11-3-1-10(17)2-4-11/h1-6,9,20H,7-8H2,(H,19,21)
• InChIKey: YKOYXROLCRIRMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{3-chloro-4-[(4-chlorophenyl)sulfamoyl]phenyl}propanamide
• IUPAC传统名: 3-chloro-N-{3-chloro-4-[(4-chlorophenyl)sulfamoyl]phenyl}propanamide
• 别名: 3-chloro-N-(3-chloro-4-{[(4-chlorophenyl)amino]sulfonyl}phenyl)propanamide

登记号

• MDL号: MFCD06335837
• PubChem SID: 164290579
• PubChem CID: 2117666

理论计算性质

• Acid pKa: 7.2314606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6739995
• LogD (pH = 7.4): 3.3551264
• Log P: 3.6810675
• 摩尔折射率: 96.8154 cm^3
• 极化性: 37.646027 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.037

产品相关信息

• 纯度: 95%