N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-1,1-dioxo-2,5-dihydro-1λ6-thiophene-3-sulfonamide

• ChemBase编号: 824720
• 分子式: C16H20N2O4S2
• 平均质量: 368.471
• 单一同位素质量: 368.08644913
• SMILES: S(=O)(=O)(C1=CCS(=O)(=O)C1)NCc1cc2c(c([nH]c2cc1)CC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNS(=O)(=O)C1=CCS(=O)(=O)C1
• InChI: InChI=1S/C16H20N2O4S2/c1-3-15-11(2)14-8-12(4-5-16(14)18-15)9-17-24(21,22)13-6-7-23(19,20)10-13/h4-6,8,17-18H,3,7,9-10H2,1-2H3
• InChIKey: WXLUNWACZYSBSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-1,1-dioxo-2,5-dihydro-1λ^6-thiophene-3-sulfonamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-1,1-dioxo-2,5-dihydro-1λ^6-thiophene-3-sulfonamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2,5-dihydrothiophene-3-sulfonamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 9.756141
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8802416
• LogD (pH = 7.4): 0.87857205
• Log P: 0.8802629
• 摩尔折射率: 95.683 cm^3
• 极化性: 38.622658 Å^3
• 极化表面积: 96.1 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: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.98
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 4