2-chloro-N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}propanamide

• ChemBase ID: 72353
• Molecular Formular: C15H17ClN4O3S
• Molecular Mass: 368.83848
• Monoisotopic Mass: 368.0709891
• SMILES: S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)C(Cl)C)cc1
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H17ClN4O3S/c1-9-8-10(2)18-15(17-9)20-24(22,23)13-6-4-12(5-7-13)19-14(21)11(3)16/h4-8,11H,1-3H3,(H,19,21)(H,17,18,20)
• InChIKey: DHKFHTHGZNGJSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}propanamide
• IUPAC Traditional name: 2-chloro-N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}propanamide
• Synonyms: 2-Chloro-N-(4-{[(4,6-dimethylpyrimidin-2-yl)amino]sulfonyl}phenyl)propanamide

Database IDs

• PubChem SID: 162104163
• PubChem CID: 71299994

CALCULATED PROPERTIES

• Acid pKa: 6.884211
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8072003
• LogD (pH = 7.4): 1.3293439
• Log P: 1.8227456
• Molar Refractivity: 92.7936 cm^3
• Polarizability: 35.57812 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT