2-bromo-N-{4-[(3,5-dichlorophenyl)sulfamoyl]phenyl}propanamide

• ChemBase编号: 81714
• 分子式: C15H13BrCl2N2O3S
• 平均质量: 452.15032
• 单一同位素质量: 449.92073065
• SMILES: S(=O)(=O)(c1ccc(cc1)NC(=O)C(Br)C)Nc1cc(cc(c1)Cl)Cl
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cc(Cl)cc(c1)Cl)Br
• InChI: InChI=1S/C15H13BrCl2N2O3S/c1-9(16)15(21)19-12-2-4-14(5-3-12)24(22,23)20-13-7-10(17)6-11(18)8-13/h2-9,20H,1H3,(H,19,21)
• InChIKey: CXGNUMLUNZHOEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-N-{4-[(3,5-dichlorophenyl)sulfamoyl]phenyl}propanamide
• IUPAC传统名: 2-bromo-N-{4-[(3,5-dichlorophenyl)sulfamoyl]phenyl}propanamide
• 别名: N1-{4-[(3,5-dichloroanilino)sulphonyl]phenyl}-2-bromopropanamide

登记号

• MDL号: MFCD00204213
• PubChem SID: 162068833
• PubChem CID: 2777662

理论计算性质

• Acid pKa: 7.7032356
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.195913
• LogD (pH = 7.4): 4.046921
• Log P: 4.198314
• 摩尔折射率: 99.5934 cm^3
• 极化性: 38.576633 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true