(benzylsulfamoyl)({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine

• ChemBase编号: 488029
• 分子式: C11H16N6O2S2
• 平均质量: 328.41374
• 单一同位素质量: 328.07761578
• SMILES: c1(n(nnn1)C)SCCNS(=O)(=O)NCc1ccccc1
• Canonical SMILES: Cn1nnnc1SCCNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C11H16N6O2S2/c1-17-11(14-15-16-17)20-8-7-12-21(18,19)13-9-10-5-3-2-4-6-10/h2-6,12-13H,7-9H2,1H3
• InChIKey: IEOGNZKUQDSQHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine
• IUPAC传统名: (benzylsulfamoyl)({2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine
• 别名: N-benzyl-N'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}sulfamide

理论计算性质

JChem

• Acid pKa: 10.590569
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.41448668
• LogD (pH = 7.4): 0.4142418
• Log P: 0.4144898
• 摩尔折射率: 95.2486 cm^3
• 极化性: 32.25917 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.44
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 6