5-[(benzylsulfamoyl)amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide

• ChemBase编号: 584771
• 分子式: C18H19N3O3S2
• 平均质量: 389.49176
• 单一同位素质量: 389.08678348
• SMILES: c1(sc2c(c1)cc(NS(=O)(=O)NCc1ccccc1)cc2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1)cc(cc2)NS(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C18H19N3O3S2/c1-21(2)18(22)17-11-14-10-15(8-9-16(14)25-17)20-26(23,24)19-12-13-6-4-3-5-7-13/h3-11,19-20H,12H2,1-2H3
• InChIKey: CBZXAQSTHVUQDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(benzylsulfamoyl)amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide
• IUPAC传统名: 5-[(benzylsulfamoyl)amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide
• 别名: 5-{[(benzylamino)sulfonyl]amino}-N,N-dimethyl-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.213581
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.144929
• LogD (pH = 7.4): 2.144346
• Log P: 2.1449363
• 摩尔折射率: 103.0212 cm^3
• 极化性: 41.28791 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.34
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4