5-(5-methyl-1H-indol-3-yl)thiophene-2-sulfonamide

• ChemBase编号: 450485
• 分子式: C13H12N2O2S2
• 平均质量: 292.37658
• 单一同位素质量: 292.03401963
• SMILES: S(=O)(=O)(c1sc(c2c3c([nH]c2)ccc(c3)C)cc1)N
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)c1ccc(s1)S(=O)(=O)N
• InChI: InChI=1S/C13H12N2O2S2/c1-8-2-3-11-9(6-8)10(7-15-11)12-4-5-13(18-12)19(14,16)17/h2-7,15H,1H3,(H2,14,16,17)
• InChIKey: NLAHJBAHKFGRIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methyl-1H-indol-3-yl)thiophene-2-sulfonamide
• IUPAC传统名: 5-(5-methyl-1H-indol-3-yl)thiophene-2-sulfonamide
• 别名: 5-(5-methyl-1H-indol-3-yl)thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.883901
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7816703
• LogD (pH = 7.4): 2.7694283
• Log P: 2.7818294
• 摩尔折射率: 75.5296 cm^3
• 极化性: 32.20596 Å^3
• 极化表面积: 75.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.23
• 极化表面积: 75.95 Å^2
• 可自由旋转的化学键: 2