2-fluoro-N-[2-(methylsulfamoyl)ethyl]-5-sulfamoylbenzamide

• ChemBase编号: 597699
• 分子式: C10H14FN3O5S2
• 平均质量: 339.3636632
• 单一同位素质量: 339.03589078
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCS(=O)(=O)NC)c(cc1)F)N
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C10H14FN3O5S2/c1-13-20(16,17)5-4-14-10(15)8-6-7(21(12,18)19)2-3-9(8)11/h2-3,6,13H,4-5H2,1H3,(H,14,15)(H2,12,18,19)
• InChIKey: AXSYBAMUAOFGAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[2-(methylsulfamoyl)ethyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[2-(methylsulfamoyl)ethyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-{2-[(methylamino)sulfonyl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.548431
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5346488
• LogD (pH = 7.4): -1.5373375
• Log P: -1.5346143
• 摩尔折射率: 73.5258 cm^3
• 极化性: 29.294266 Å^3
• 极化表面积: 135.43 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: 3
• Log P: -1.33
• LOG S: -1.85
• 极化表面积: 135.43 Å^2
• 可自由旋转的化学键: 5