N,4-dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzene-1-sulfonamide

• ChemBase ID: 5311
• Molecular Formular: C17H17N3O2S
• Molecular Mass: 327.40078
• Monoisotopic Mass: 327.1041478
• SMILES: c1c(ccc(c1)S(=O)(=O)N(C)c1ccnn1c1ccccc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N(c1ccnn1c1ccccc1)C
• InChI: InChI=1S/C17H17N3O2S/c1-14-8-10-16(11-9-14)23(21,22)19(2)17-12-13-18-20(17)15-6-4-3-5-7-15/h3-13H,1-2H3
• InChIKey: KRHPBWNETCEFGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4-dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N,4-dimethyl-N-(2-phenylpyrazol-3-yl)benzenesulfonamide
• Synonyms: 4-METHYL-N-METHYL-N-(2-PHENYL-2H-PYRAZOL-3-YL)BENZENESULFONAMIDE

Database IDs

• PubChem SID: 160968740; 99444141
• PubChem CID: 447297

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.372959
• LogD (pH = 7.4): 3.373116
• Log P: 3.3731182
• Molar Refractivity: 90.4431 cm^3
• Polarizability: 35.86564 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.76
• LOG S: -3.24
• Solubility (Water): 1.87e-01 g/l

DETAILS

DrugBank - DB07670

Drug information: experimental