N-cyclopropyl-3-{[2-(N-methylmethanesulfonamido)ethyl]sulfamoyl}benzamide

• ChemBase编号: 762707
• 分子式: C14H21N3O5S2
• 平均质量: 375.46364
• 单一同位素质量: 375.09226279
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CC2)ccc1)NCCN(S(=O)(=O)C)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCN(S(=O)(=O)C)C)NC1CC1
• InChI: InChI=1S/C14H21N3O5S2/c1-17(23(2,19)20)9-8-15-24(21,22)13-5-3-4-11(10-13)14(18)16-12-6-7-12/h3-5,10,12,15H,6-9H2,1-2H3,(H,16,18)
• InChIKey: VCBFJMLCMAYUSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{[2-(N-methylmethanesulfonamido)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-3-{[2-(N-methylmethanesulfonamido)ethyl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-3-[({2-[methyl(methylsulfonyl)amino]ethyl}amino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.87981
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.91660494
• LogD (pH = 7.4): -0.9178611
• Log P: -0.9165888
• 摩尔折射率: 90.1902 cm^3
• 极化性: 36.05303 Å^3
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.5
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 6