2-methyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-5-sulfamoylbenzamide

• ChemBase编号: 496864
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC[C@H]2NCCC2)c(cc1)C)N
• Canonical SMILES: O=C(c1cc(ccc1C)S(=O)(=O)N)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C14H21N3O3S/c1-10-4-5-12(21(15,19)20)9-13(10)14(18)17-8-6-11-3-2-7-16-11/h4-5,9,11,16H,2-3,6-8H2,1H3,(H,17,18)(H2,15,19,20)/t11-/m0/s1
• InChIKey: KESMLXQSSOMSOR-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-5-sulfamoylbenzamide
• IUPAC传统名: 2-methyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-methyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 10.155112
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.911298
• LogD (pH = 7.4): -2.7453685
• Log P: -0.5607309
• 摩尔折射率: 82.0332 cm^3
• 极化性: 32.078003 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.5
• LOG S: -1.9
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5