(benzylsulfamoyl)[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amine

• ChemBase编号: 357963
• 分子式: C17H22ClN3O2S
• 平均质量: 367.89348
• 单一同位素质量: 367.11212564
• SMILES: S(=O)(=O)(NCC(c1c(Cl)cccc1)N(C)C)NCc1ccccc1
• Canonical SMILES: Clc1ccccc1C(N(C)C)CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C17H22ClN3O2S/c1-21(2)17(15-10-6-7-11-16(15)18)13-20-24(22,23)19-12-14-8-4-3-5-9-14/h3-11,17,19-20H,12-13H2,1-2H3
• InChIKey: VXXGTGLTRKSRAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amine
• IUPAC传统名: (benzylsulfamoyl)[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amine
• 别名: N-benzyl-N'-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.071242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6526501
• LogD (pH = 7.4): 2.5466497
• Log P: 2.5874507
• 摩尔折射率: 98.3543 cm^3
• 极化性: 39.354336 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -3.78
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6