2-chloro-N-{4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)sulfamoyl]phenyl}propanamide

• ChemBase ID: 232178
• Molecular Formular: C20H20Cl2N4O4S
• Molecular Mass: 483.3682
• Monoisotopic Mass: 482.0582315
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NS(=O)(=O)c1cc(NC(=O)C(Cl)C)ccc1Cl
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(c(c1)S(=O)(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C)Cl
• InChI: InChI=1S/C20H20Cl2N4O4S/c1-12(21)19(27)23-14-9-10-16(22)17(11-14)31(29,30)24-18-13(2)25(3)26(20(18)28)15-7-5-4-6-8-15/h4-12,24H,1-3H3,(H,23,27)
• InChIKey: AKPHBURSSRGMJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)sulfamoyl]phenyl}propanamide
• IUPAC Traditional name: 2-chloro-N-{4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl}propanamide
• Synonyms: 2-Chloro-N-[4-chloro-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylsulfamoyl)-phenyl]-propionamide

Database IDs

• MDL Number: MFCD04621505
• PubChem SID: 164288088
• PubChem CID: 3288886

CALCULATED PROPERTIES

• Acid pKa: 8.580608
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7109218
• LogD (pH = 7.4): 2.6867487
• Log P: 2.7112412
• Molar Refractivity: 122.1504 cm^3
• Polarizability: 46.3343 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.389

Product Information

• Purity: 95%