2-chloro-N-{4-[(pyridin-2-yl)sulfamoyl]phenyl}acetamide

• ChemBase ID: 58060
• Molecular Formular: C13H12ClN3O3S
• Molecular Mass: 325.77068
• Monoisotopic Mass: 325.02878994
• SMILES: S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
• InChI: InChI=1S/C13H12ClN3O3S/c14-9-13(18)16-10-4-6-11(7-5-10)21(19,20)17-12-3-1-2-8-15-12/h1-8H,9H2,(H,15,17)(H,16,18)
• InChIKey: KWXFDXYQDREDMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{4-[(pyridin-2-yl)sulfamoyl]phenyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{4-[(pyridin-2-yl)sulfamoyl]phenyl}acetamide
• Synonyms: 2-Chloro-N-{4-[(pyridin-2-ylamino)sulfonyl]-phenyl}acetamide

Database IDs

• MDL Number: MFCD00187597
• PubChem SID: 162062823
• PubChem CID: 12896553

CALCULATED PROPERTIES

• Acid pKa: 7.0073934
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5998602
• LogD (pH = 7.4): 1.1796548
• Log P: 1.6127504
• Molar Refractivity: 80.663 cm^3
• Polarizability: 31.085024 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false