N-[2-(methylsulfamoyl)ethyl]-1-benzothiophene-5-carboxamide

• ChemBase编号: 617167
• 分子式: C12H14N2O3S2
• 平均质量: 298.38116
• 单一同位素质量: 298.04458432
• SMILES: S(=O)(=O)(CCNC(=O)c1cc2c(scc2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C12H14N2O3S2/c1-13-19(16,17)7-5-14-12(15)10-2-3-11-9(8-10)4-6-18-11/h2-4,6,8,13H,5,7H2,1H3,(H,14,15)
• InChIKey: ZRZAXPNSBYHYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfamoyl)ethyl]-1-benzothiophene-5-carboxamide
• IUPAC传统名: N-[2-(methylsulfamoyl)ethyl]-1-benzothiophene-5-carboxamide
• 别名: N-{2-[(methylamino)sulfonyl]ethyl}-1-benzothiophene-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.692076
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.59267735
• LogD (pH = 7.4): 0.59265816
• Log P: 0.5926778
• 摩尔折射率: 74.4916 cm^3
• 极化性: 30.18867 Å^3
• 极化表面积: 75.27 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: 2.16
• LOG S: -3.22
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4