2-fluoro-N-[2-(pyridin-2-ylsulfanyl)ethyl]-5-sulfamoylbenzamide

• ChemBase编号: 396789
• 分子式: C14H14FN3O3S2
• 平均质量: 355.4076632
• 单一同位素质量: 355.04606154
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCSc2ncccc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCCSc1ccccn1
• InChI: InChI=1S/C14H14FN3O3S2/c15-12-5-4-10(23(16,20)21)9-11(12)14(19)18-7-8-22-13-3-1-2-6-17-13/h1-6,9H,7-8H2,(H,18,19)(H2,16,20,21)
• InChIKey: YJQQSVYVFHKSJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[2-(pyridin-2-ylsulfanyl)ethyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[2-(pyridin-2-ylsulfanyl)ethyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[2-(2-pyridinylthio)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.551599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3397273
• LogD (pH = 7.4): 1.340584
• Log P: 1.3433325
• 摩尔折射率: 87.6151 cm^3
• 极化性: 33.651314 Å^3
• 极化表面积: 102.15 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: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.67
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 6