5-ethyl-N-[(4-sulfamoylphenyl)methyl]thiophene-2-carboxamide

• ChemBase编号: 836026
• 分子式: C14H16N2O3S2
• 平均质量: 324.41844
• 单一同位素质量: 324.06023438
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2sc(cc2)CC)cc1)N
• Canonical SMILES: CCc1ccc(s1)C(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H16N2O3S2/c1-2-11-5-8-13(20-11)14(17)16-9-10-3-6-12(7-4-10)21(15,18)19/h3-8H,2,9H2,1H3,(H,16,17)(H2,15,18,19)
• InChIKey: UOYJUYXJGVOHRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(4-sulfamoylphenyl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-ethyl-N-[(4-sulfamoylphenyl)methyl]thiophene-2-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-5-ethyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.217232
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3813696
• LogD (pH = 7.4): 2.3807914
• Log P: 2.381377
• 摩尔折射率: 83.2738 cm^3
• 极化性: 32.19427 Å^3
• 极化表面积: 89.26 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: 1.86
• LOG S: -4.28
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 4