N-[2-(dimethylsulfamoyl)ethyl]-2-methyl-5-sulfamoylbenzamide

• ChemBase编号: 612700
• 分子式: C12H19N3O5S2
• 平均质量: 349.42636
• 单一同位素质量: 349.07661272
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cc(S(=O)(=O)N)ccc1C
• Canonical SMILES: CN(S(=O)(=O)CCNC(=O)c1cc(ccc1C)S(=O)(=O)N)C
• InChI: InChI=1S/C12H19N3O5S2/c1-9-4-5-10(22(13,19)20)8-11(9)12(16)14-6-7-21(17,18)15(2)3/h4-5,8H,6-7H2,1-3H3,(H,14,16)(H2,13,19,20)
• InChIKey: QPKNMUFFCKYPGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-2-methyl-5-sulfamoylbenzamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-2-methyl-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-{2-[(dimethylamino)sulfonyl]ethyl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 10.191086
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9402268
• LogD (pH = 7.4): -0.94084066
• Log P: -0.94021875
• 摩尔折射率: 83.2473 cm^3
• 极化性: 33.043377 Å^3
• 极化表面积: 126.64 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: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.08
• 极化表面积: 126.64 Å^2
• 可自由旋转的化学键: 5