N-(4-chlorophenyl)-2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-5-nitrobenzene-1-sulfonamide

• ChemBase ID: 251078
• Molecular Formular: C16H13ClN4O5S
• Molecular Mass: 408.81622
• Monoisotopic Mass: 408.02951822
• SMILES: S(=O)(=O)(c1c(N2C(=O)CC(=N2)C)ccc([N+](=O)[O-])c1)Nc1ccc(Cl)cc1
• Canonical SMILES: CC1=NN(C(=O)C1)c1ccc(cc1S(=O)(=O)Nc1ccc(cc1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C16H13ClN4O5S/c1-10-8-16(22)20(18-10)14-7-6-13(21(23)24)9-15(14)27(25,26)19-12-4-2-11(17)3-5-12/h2-7,9,19H,8H2,1H3
• InChIKey: BVTJRTILGIIIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-5-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-chlorophenyl)-2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-5-nitrobenzenesulfonamide
• Synonyms: N-(4-chlorophenyl)-2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-5-nitrobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD03147238
• PubChem SID: 164306988
• PubChem CID: 3409330

CALCULATED PROPERTIES

• Acid pKa: 6.8190784
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5404172
• LogD (pH = 7.4): 2.0329487
• Log P: 2.5583947
• Molar Refractivity: 98.4542 cm^3
• Polarizability: 37.653603 Å^3
• Polar Surface Area: 124.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.941

Product Information

• Purity: 95%