methyl 3-(2-chlorobenzenesulfonamido)-5-{[2-(thiophen-3-yl)acetamido]methyl}benzoate

• ChemBase编号: 479330
• 分子式: C21H19ClN2O5S2
• 平均质量: 478.96896
• 单一同位素质量: 478.0423914
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)Cc1cscc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cc2ccsc2)cc(c1)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C21H19ClN2O5S2/c1-29-21(26)16-8-15(12-23-20(25)10-14-6-7-30-13-14)9-17(11-16)24-31(27,28)19-5-3-2-4-18(19)22/h2-9,11,13,24H,10,12H2,1H3,(H,23,25)
• InChIKey: KLQXQTSKVOFZKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chlorobenzenesulfonamido)-5-{[2-(thiophen-3-yl)acetamido]methyl}benzoate
• IUPAC传统名: methyl 3-(2-chlorobenzenesulfonamido)-5-{[2-(thiophen-3-yl)acetamido]methyl}benzoate
• 别名: methyl 3-{[(2-chlorophenyl)sulfonyl]amino}-5-{[(3-thienylacetyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 7.0376167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6168485
• LogD (pH = 7.4): 3.2101545
• Log P: 3.6278296
• 摩尔折射率: 119.4652 cm^3
• 极化性: 46.578056 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.94
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 7