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

• ChemBase ID: 5434
• Molecular Formular: C23H17ClN4O4S
• Molecular Mass: 480.92348
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.220633
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3925357
• LogD (pH = 7.4): 2.685879
• Log P: 3.4588764
• Molar Refractivity: 128.0467 cm^3
• Polarizability: 48.011925 Å^3
• Polar Surface Area: 108.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.58
• LOG S: -5.14
• Solubility (Water): 3.49e-03 g/l

DETAILS

DrugBank - DB07800

Drug information: experimental