2-chloro-N-{4-[(3-methylphenyl)sulfamoyl]phenyl}propanamide

• ChemBase ID: 72356
• Molecular Formular: C16H17ClN2O3S
• Molecular Mass: 352.83578
• Monoisotopic Mass: 352.06484109
• SMILES: S(=O)(=O)(Nc1cc(ccc1)C)c1ccc(NC(=O)C(Cl)C)cc1
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C16H17ClN2O3S/c1-11-4-3-5-14(10-11)19-23(21,22)15-8-6-13(7-9-15)18-16(20)12(2)17/h3-10,12,19H,1-2H3,(H,18,20)
• InChIKey: BGUUCSFCNDHBCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{4-[(3-methylphenyl)sulfamoyl]phenyl}propanamide
• IUPAC Traditional name: 2-chloro-N-{4-[(3-methylphenyl)sulfamoyl]phenyl}propanamide
• Synonyms: 2-Chloro-N-(4-{[(3-methylphenyl)amino]-sulfonyl}phenyl)propanamide

Database IDs

• PubChem SID: 162104127
• PubChem CID: 71299983

CALCULATED PROPERTIES

• Acid pKa: 7.947306
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3167799
• LogD (pH = 7.4): 3.2235465
• Log P: 3.318151
• Molar Refractivity: 92.0415 cm^3
• Polarizability: 35.530537 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT