N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-2-methoxy-5-sulfamoylbenzamide

• ChemBase编号: 864820
• 分子式: C14H20N2O6S2
• 平均质量: 376.4484
• 单一同位素质量: 376.07627837
• SMILES: S1(=O)(=O)CC(N(C(=O)c2cc(S(=O)(=O)N)ccc2OC)CC)CC1
• Canonical SMILES: CCN(C(=O)c1cc(ccc1OC)S(=O)(=O)N)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H20N2O6S2/c1-3-16(10-6-7-23(18,19)9-10)14(17)12-8-11(24(15,20)21)4-5-13(12)22-2/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,15,20,21)
• InChIKey: DNWDYZRNCNIRHG-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-methoxy-5-sulfamoylbenzamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-methoxy-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 10.23101
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1435179
• LogD (pH = 7.4): -1.144078
• Log P: -1.1435107
• 摩尔折射率: 88.8505 cm^3
• 极化性: 35.62428 Å^3
• 极化表面积: 123.84 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: 6
• 质子供体: 1
• Log P: -1.14
• LOG S: -2.28
• 极化表面积: 123.84 Å^2
• 可自由旋转的化学键: 5