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

• ChemBase ID: 72355
• Molecular Formular: C14H14ClN3O3S
• Molecular Mass: 339.79726
• Monoisotopic Mass: 339.04444
• SMILES: S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)C(Cl)C)cc1
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
• InChI: InChI=1S/C14H14ClN3O3S/c1-10(15)14(19)17-11-5-7-12(8-6-11)22(20,21)18-13-4-2-3-9-16-13/h2-10H,1H3,(H,16,18)(H,17,19)
• InChIKey: BZKOUDZUFUTPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104284
• PubChem CID: 71300028

CALCULATED PROPERTIES

• Acid pKa: 7.0066338
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1686041
• LogD (pH = 7.4): 1.7480452
• Log P: 2.1815147
• Molar Refractivity: 85.1569 cm^3
• Polarizability: 32.913612 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT