methyl 3-(propane-1-sulfonamidomethyl)-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate

• ChemBase编号: 404489
• 分子式: C19H21F3N2O6S2
• 平均质量: 494.5050496
• 单一同位素质量: 494.07931306
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNS(=O)(=O)CCC)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCCS(=O)(=O)NCc1cc(cc(c1)C(=O)OC)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O6S2/c1-3-7-31(26,27)23-12-13-8-14(18(25)30-2)10-16(9-13)24-32(28,29)17-6-4-5-15(11-17)19(20,21)22/h4-6,8-11,23-24H,3,7,12H2,1-2H3
• InChIKey: XTOMDXOETDHHMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(propane-1-sulfonamidomethyl)-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• IUPAC传统名: methyl 3-(propane-1-sulfonamidomethyl)-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• 别名: methyl 3-{[(propylsulfonyl)amino]methyl}-5-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 7.5953693
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8103347
• LogD (pH = 7.4): 2.6295822
• Log P: 2.81341
• 摩尔折射率: 111.8038 cm^3
• 极化性: 43.605156 Å^3
• 极化表面积: 118.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.88
• LOG S: -5.23
• 极化表面积: 118.64 Å^2
• 可自由旋转的化学键: 5