3-{[benzyl(methyl)sulfamoyl](ethyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 855096
• 分子式: C14H22N2O4S2
• 平均质量: 346.46548
• 单一同位素质量: 346.10209919
• SMILES: S(=O)(=O)(N(C1CS(=O)(=O)CC1)CC)N(Cc1ccccc1)C
• Canonical SMILES: CCN(S(=O)(=O)N(Cc1ccccc1)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H22N2O4S2/c1-3-16(14-9-10-21(17,18)12-14)22(19,20)15(2)11-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3
• InChIKey: KPSHEMKQFJZFTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[benzyl(methyl)sulfamoyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[benzyl(methyl)sulfamoyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• 别名: N-benzyl-N'-(1,1-dioxidotetrahydro-3-thienyl)-N'-ethyl-N-methylsulfamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.23523569
• LogD (pH = 7.4): -0.23523498
• Log P: -0.23523496
• 摩尔折射率: 86.3406 cm^3
• 极化性: 35.383755 Å^3
• 极化表面积: 74.76 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: 0
• Log P: -0.01
• LOG S: -3.03
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4