3-fluoro-4-(5-methylpyridin-3-yl)benzene-1-sulfonamide

• ChemBase编号: 349987
• 分子式: C12H11FN2O2S
• 平均质量: 266.2913432
• 单一同位素质量: 266.05252682
• SMILES: S(=O)(=O)(c1cc(c(c2cc(cnc2)C)cc1)F)N
• Canonical SMILES: Cc1cncc(c1)c1ccc(cc1F)S(=O)(=O)N
• InChI: InChI=1S/C12H11FN2O2S/c1-8-4-9(7-15-6-8)11-3-2-10(5-12(11)13)18(14,16)17/h2-7H,1H3,(H2,14,16,17)
• InChIKey: WRSZDSGQIOSANB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-(5-methylpyridin-3-yl)benzene-1-sulfonamide
• IUPAC传统名: 3-fluoro-4-(5-methylpyridin-3-yl)benzenesulfonamide
• 别名: 3-fluoro-4-(5-methylpyridin-3-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.456781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5599018
• LogD (pH = 7.4): 1.6600493
• Log P: 1.6649529
• 摩尔折射率: 66.4528 cm^3
• 极化性: 27.083342 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.09
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 2