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

• ChemBase ID: 72351
• Molecular Formular: C13H13ClN4O3S
• Molecular Mass: 340.78532
• Monoisotopic Mass: 340.03968898
• SMILES: S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)C(Cl)C)cc1
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1)Cl
• InChI: InChI=1S/C13H13ClN4O3S/c1-9(14)12(19)17-10-3-5-11(6-4-10)22(20,21)18-13-15-7-2-8-16-13/h2-9H,1H3,(H,17,19)(H,15,16,18)
• InChIKey: PVXINQLIXXVNKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104125
• PubChem CID: 3270198

CALCULATED PROPERTIES

• Acid pKa: 6.881265
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.544372
• LogD (pH = 7.4): 1.0651493
• Log P: 1.5600052
• Molar Refractivity: 83.6106 cm^3
• Polarizability: 32.07407 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT