4-({[2-chloro-5-(dimethylsulfamoyl)phenyl]formamido}methyl)benzoic acid

• ChemBase编号: 252664
• 分子式: C17H17ClN2O5S
• 平均质量: 396.84528
• 单一同位素质量: 396.05467033
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2ccc(C(=O)O)cc2)c(cc1)Cl)N(C)C
• Canonical SMILES: O=C(c1cc(ccc1Cl)S(=O)(=O)N(C)C)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H17ClN2O5S/c1-20(2)26(24,25)13-7-8-15(18)14(9-13)16(21)19-10-11-3-5-12(6-4-11)17(22)23/h3-9H,10H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: WMIAJRWNYBHTEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-chloro-5-(dimethylsulfamoyl)phenyl]formamido}methyl)benzoic acid
• IUPAC传统名: 4-({[2-chloro-5-(dimethylsulfamoyl)phenyl]formamido}methyl)benzoic acid
• 别名: 4-[({2-chloro-5-[(dimethylamino)sulfonyl]benzoyl}amino)methyl]benzoic acid

登记号

• MDL号: MFCD08444475
• PubChem SID: 164308574
• PubChem CID: 16227369

理论计算性质

• Acid pKa: 4.0652285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6400785
• LogD (pH = 7.4): -1.0334268
• Log P: 2.0870457
• 摩尔折射率: 98.658 cm^3
• 极化性: 37.890213 Å^3
• 极化表面积: 103.78 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): 2.081

产品相关信息

• 纯度: 95%