3-amino-4-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzene-1-sulfonamide

• ChemBase ID: 229807
• Molecular Formular: C17H17ClN4O3S
• Molecular Mass: 392.85988
• Monoisotopic Mass: 392.0709891
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NS(=O)(=O)c1cc(c(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1N)S(=O)(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C17H17ClN4O3S/c1-11-16(17(23)22(21(11)2)12-6-4-3-5-7-12)20-26(24,25)13-8-9-14(18)15(19)10-13/h3-10,20H,19H2,1-2H3
• InChIKey: DRTZBJPBSWFRIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide
• Synonyms: 3-Amino-4-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD03150719
• PubChem SID: 164285717
• PubChem CID: 3355360

CALCULATED PROPERTIES

• Acid pKa: 9.351189
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5384275
• LogD (pH = 7.4): 1.534218
• Log P: 1.5384969
• Molar Refractivity: 102.7407 cm^3
• Polarizability: 38.840645 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.331

Product Information

• Purity: 95%