2-methyl-N-[2-(propane-2-sulfonyl)ethyl]-5-sulfamoylbenzamide

• ChemBase编号: 582748
• 分子式: C13H20N2O5S2
• 平均质量: 348.4383
• 单一同位素质量: 348.08136375
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCS(=O)(=O)C(C)C)c(cc1)C)N
• Canonical SMILES: CC(S(=O)(=O)CCNC(=O)c1cc(ccc1C)S(=O)(=O)N)C
• InChI: InChI=1S/C13H20N2O5S2/c1-9(2)21(17,18)7-6-15-13(16)12-8-11(22(14,19)20)5-4-10(12)3/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)(H2,14,19,20)
• InChIKey: YIJSCGWIMUPRER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(propane-2-sulfonyl)ethyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-methyl-N-[2-(propane-2-sulfonyl)ethyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-[2-(isopropylsulfonyl)ethyl]-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 10.191089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.07553972
• LogD (pH = 7.4): -0.07615362
• Log P: -0.07553172
• 摩尔折射率: 84.301 cm^3
• 极化性: 33.704346 Å^3
• 极化表面积: 123.4 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: 0.11
• LOG S: -3.15
• 极化表面积: 123.4 Å^2
• 可自由旋转的化学键: 6