N-{2-[(5-chloropyridin-2-yl)sulfamoyl]phenyl}-4-(2-oxo-1,2-dihydropyridin-1-yl)benzamide

• ChemBase编号: 5434
• 分子式: C23H17ClN4O4S
• 平均质量: 480.92348
• 单一同位素质量: 480.06590372
• SMILES: c1cc(c(cc1)NC(=O)c1ccc(cc1)n1c(=O)cccc1)S(=O)(=O)Nc1ccc(cn1)Cl
• Canonical SMILES: Clc1ccc(nc1)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(cc1)n1ccccc1=O
• InChI: InChI=1S/C23H17ClN4O4S/c24-17-10-13-21(25-15-17)27-33(31,32)20-6-2-1-5-19(20)26-23(30)16-8-11-18(12-9-16)28-14-4-3-7-22(28)29/h1-15H,(H,25,27)(H,26,30)
• InChIKey: MIJGLXFQYBTIFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-chloropyridin-2-yl)sulfamoyl]phenyl}-4-(2-oxo-1,2-dihydropyridin-1-yl)benzamide
• IUPAC传统名: N-{2-[(5-chloropyridin-2-yl)sulfamoyl]phenyl}-4-(2-oxopyridin-1-yl)benzamide
• 别名: N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE

登记号

• PubChem SID: 99444271; 160968862
• PubChem CID: 24794406

理论计算性质

JChem

• Acid pKa: 6.220633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3925357
• LogD (pH = 7.4): 2.685879
• Log P: 3.4588764
• 摩尔折射率: 128.0467 cm^3
• 极化性: 48.011925 Å^3
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.58
• LOG S: -5.14
• 溶解度: 3.49e-03 g/l

详细说明

DrugBank - DB07800

Drug information: experimental