N-cyclopropyl-2-fluoro-5-sulfamoyl-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 546152
• 分子式: C15H15FN2O3S2
• 平均质量: 354.4196032
• 单一同位素质量: 354.05081257
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C2CC2)Cc2cscc2)c(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1C(=O)N(C1CC1)Cc1cscc1)S(=O)(=O)N
• InChI: InChI=1S/C15H15FN2O3S2/c16-14-4-3-12(23(17,20)21)7-13(14)15(19)18(11-1-2-11)8-10-5-6-22-9-10/h3-7,9,11H,1-2,8H2,(H2,17,20,21)
• InChIKey: WXJFKHITXPXWAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-fluoro-5-sulfamoyl-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: N-cyclopropyl-2-fluoro-5-sulfamoyl-N-(thiophen-3-ylmethyl)benzamide
• 别名: 5-(aminosulfonyl)-N-cyclopropyl-2-fluoro-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.548969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9904162
• LogD (pH = 7.4): 1.9877309
• Log P: 1.9904505
• 摩尔折射率: 86.2337 cm^3
• 极化性: 33.12469 Å^3
• 极化表面积: 80.47 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: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.35
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 5