3-fluoro-N-[1-(4-fluorophenyl)-3-(thiophen-2-yl)-1H-pyrazol-5-yl]benzene-1-sulfonamide

• ChemBase ID: 6170
• Molecular Formular: C19H13F2N3O2S2
• Molecular Mass: 417.4522264
• Monoisotopic Mass: 417.04172511
• SMILES: c1c(F)cccc1S(=O)(=O)Nc1cc(c2cccs2)nn1c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)n1nc(cc1NS(=O)(=O)c1cccc(c1)F)c1cccs1
• InChI: InChI=1S/C19H13F2N3O2S2/c20-13-6-8-15(9-7-13)24-19(12-17(22-24)18-5-2-10-27-18)23-28(25,26)16-4-1-3-14(21)11-16/h1-12,23H
• InChIKey: GULUFDCOGAXLEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-[1-(4-fluorophenyl)-3-(thiophen-2-yl)-1H-pyrazol-5-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-fluoro-N-[2-(4-fluorophenyl)-5-(thiophen-2-yl)pyrazol-3-yl]benzenesulfonamide
• Synonyms: 3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]BENZENESULFONAMIDE

Database IDs

• PubChem SID: 99445031; 160969595
• PubChem CID: 2742752

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.811937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7297416
• LogD (pH = 7.4): 4.608244
• Log P: 4.7316484
• Molar Refractivity: 102.5921 cm^3
• Polarizability: 41.226017 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.43
• LOG S: -4.76
• Solubility (Water): 7.28e-03 g/l

DETAILS

DrugBank - DB08560

Drug information: experimental