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

• ChemBase ID: 154703
• Molecular Formular: C16H11ClF3N3O2S
• Molecular Mass: 401.7906496
• Monoisotopic Mass: 401.02125995
• SMILES: c1cc(ccc1c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
• InChI: InChI=1S/C16H11ClF3N3O2S/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: NSQNZEUFHPTJME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(4-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
• Synonyms: 4-[5-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide; SC-236; SC-58236; 4-[5-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-benzenesulfonamide; SC-58236; SC-236

Database IDs

• CAS Number: 170569-86-5
• MDL Number: MFCD00941297
• PubChem SID: 162248841
• PubChem CID: 9865808

CALCULATED PROPERTIES

• Acid pKa: 10.701169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1000624
• LogD (pH = 7.4): 4.0998726
• Log P: 4.100065
• Molar Refractivity: 91.9978 cm^3
• Polarizability: 36.565216 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; DMSO: >20 mg/mL; Methaol
• Apperance: White Solid; white to off-white powder
• Melting Point: 146-148°C

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C16H11ClF3N3O2S

DETAILS

Sigma Aldrich - PZ0106

Biochem/physiol Actions
SC-236 is a cyclooxygenase-2 (COX-2) inhibitor.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.

Toronto Research Chemicals - S199800

A highly selective and potent cyclooxygenase-2 inhibitor which has been shown to induce apoptosis in gastric cells via down-regulation of Akt and then release of cytochrome c. Its anti-inflammatory effects allows for potential use in therapy for inflammat

REFERENCES

• Fan, X.M. et al.: Digestion, 2, 75 (2006)
• Kim, S. et al.: Life Sci., 81, 863 (2006)
• Kim, S. et al.: J. Pharmacol. Exp. Therap., 313, 27 (2006)