2-chloro-N-{4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl}propanamide

• ChemBase ID: 72352
• Molecular Formular: C13H12Cl2N4O3S
• Molecular Mass: 375.23038
• Monoisotopic Mass: 374.00071662
• SMILES: S(=O)(=O)(Nc1nnc(Cl)cc1)c1ccc(NC(=O)C(Cl)C)cc1
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(nn1)Cl
• InChI: InChI=1S/C13H12Cl2N4O3S/c1-8(14)13(20)16-9-2-4-10(5-3-9)23(21,22)19-12-7-6-11(15)17-18-12/h2-8H,1H3,(H,16,20)(H,18,19)
• InChIKey: SYGXVEJFHVRYCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl}propanamide
• IUPAC Traditional name: 2-chloro-N-{4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl}propanamide
• Synonyms: 2-Chloro-N-(4-{[(6-chloropyridazin-3-yl)amino]sulfonyl}phenyl)propanamide

Database IDs

• PubChem SID: 162104315
• PubChem CID: 71300040

CALCULATED PROPERTIES

• Acid pKa: 6.151939
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9494847
• LogD (pH = 7.4): 1.2338904
• Log P: 2.0259664
• Molar Refractivity: 90.8863 cm^3
• Polarizability: 34.092556 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT