5-acetyl-N-[(4-sulfamoylphenyl)methyl]thiophene-3-carboxamide

• ChemBase编号: 326017
• 分子式: C14H14N2O4S2
• 平均质量: 338.40196
• 单一同位素质量: 338.03949894
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2cc(sc2)C(=O)C)cc1)N
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H14N2O4S2/c1-9(17)13-6-11(8-21-13)14(18)16-7-10-2-4-12(5-3-10)22(15,19)20/h2-6,8H,7H2,1H3,(H,16,18)(H2,15,19,20)
• InChIKey: GWZIXGBBSMVCAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[(4-sulfamoylphenyl)methyl]thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[(4-sulfamoylphenyl)methyl]thiophene-3-carboxamide
• 别名: 5-acetyl-N-[4-(aminosulfonyl)benzyl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.217199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8485875
• LogD (pH = 7.4): 0.8480093
• Log P: 0.84859496
• 摩尔折射率: 84.0963 cm^3
• 极化性: 32.389954 Å^3
• 极化表面积: 106.33 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: 2
• Log P: 0.45
• LOG S: -2.05
• 极化表面积: 106.33 Å^2
• 可自由旋转的化学键: 5