N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-2,5-dimethylthiophene-3-sulfonamide

• ChemBase编号: 404189
• 分子式: C12H19NO4S3
• 平均质量: 337.47856
• 单一同位素质量: 337.04762109
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cc(sc1C)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H19NO4S3/c1-4-13(11-5-6-19(14,15)8-11)20(16,17)12-7-9(2)18-10(12)3/h7,11H,4-6,8H2,1-3H3
• InChIKey: WGESLRVSIWGDFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2,5-dimethylthiophene-3-sulfonamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2,5-dimethylthiophene-3-sulfonamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2,5-dimethyl-3-thiophenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2356838
• LogD (pH = 7.4): 1.2356838
• Log P: 1.2356838
• 摩尔折射率: 80.5273 cm^3
• 极化性: 32.42408 Å^3
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.05
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 3