(benzylsulfamoyl)[2-(methylsulfamoyl)ethyl]amine

• ChemBase编号: 444230
• 分子式: C10H17N3O4S2
• 平均质量: 307.38968
• 单一同位素质量: 307.06604804
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C10H17N3O4S2/c1-11-18(14,15)8-7-12-19(16,17)13-9-10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3
• InChIKey: DGQDJQHANLSCTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[2-(methylsulfamoyl)ethyl]amine
• IUPAC传统名: (benzylsulfamoyl)[2-(methylsulfamoyl)ethyl]amine
• 别名: 2-{[(benzylamino)sulfonyl]amino}-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.77159
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1503918
• LogD (pH = 7.4): -1.1505237
• Log P: -1.1503879
• 摩尔折射率: 72.366 cm^3
• 极化性: 29.933506 Å^3
• 极化表面积: 104.37 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: 4
• 质子供体: 3
• Log P: -0.21
• LOG S: -2.57
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 5