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

• ChemBase ID: 229625
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NS(=O)(=O)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)Nc1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C17H18N4O3S/c1-12-16(19-25(23,24)15-10-6-7-13(18)11-15)17(22)21(20(12)2)14-8-4-3-5-9-14/h3-11,19H,18H2,1-2H3
• InChIKey: TVMBLGKYJPOYDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03147260
• PubChem SID: 164285535
• PubChem CID: 3388826

CALCULATED PROPERTIES

• Polarizability: 36.923447 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.906
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.93416214
• LogD (pH = 7.4): 0.9332507
• Log P: 0.9344522
• Molar Refractivity: 97.9359 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.562

Product Information

• Purity: 95%