4-[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide

• ChemBase ID: 3153
• Molecular Formular: C16H11BrF3N3O2S
• Molecular Mass: 446.2416496
• Monoisotopic Mass: 444.97074427
• SMILES: c1c(c2ccc(cc2)Br)n(c2ccc(cc2)S(=O)(=O)N)nc1C(F)(F)F
• Canonical SMILES: Brc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
• InChI: InChI=1S/C16H11BrF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
• InChIKey: OYZKFVIVPRQRQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide
• IUPAC Traditional name: C16H11BrF3N3O2S
• Synonyms: 1-Phenylsulfonamide-3-Trifluoromethyl-5-Parabromophenylpyrazole; 4-[5-(4-BROMOPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE

Database IDs

• CAS Number: 845674-84-2
• PubChem SID: 160966597; 46508683
• PubChem CID: 1396

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.701104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.26477
• LogD (pH = 7.4): 4.2645807
• Log P: 4.264773
• Molar Refractivity: 94.8158 cm^3
• Polarizability: 37.564213 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.66
• LOG S: -5.25
• Solubility (Water): 2.51e-03 g/l

PROPERTIES

Product Information

• Purity: 98%

DETAILS

DrugBank - DB03477

Drug information: experimental