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Home Other Building Blocks Celecoxib 2-Methyl Analog

Celecoxib 2-Methyl Analog

CAS No.:
170569-99-0
Catalog Number:
AG00AR0S
Molecular Formula:
Molecular Weight:
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Product Description
Catalog Number:
AG00AR0S
Chemical Name:
Celecoxib 2-Methyl Analog
CAS Number:
170569-99-0
IUPAC Name:
4-[5-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
InChI:
InChI=1S/C17H14F3N3O2S/c1-11-4-2-3-5-14(11)15-10-16(17(18,19)20)22-23(15)12-6-8-13(9-7-12)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
InChI Key:
QGNNQDAQBISHQG-UHFFFAOYSA-N
Properties
Complexity:
585  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
381.076g/mol
Formal Charge:
0
Heavy Atom Count:
26  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
381.373g/mol
Monoisotopic Mass:
381.076g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
86.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4  
Literature
Title Journal
Isolation, synthesis and characterization of impurities in celecoxib, a COX-2 inhibitor. Journal of pharmaceutical and biomedical analysis 20040629
Estimation of binding affinities for celecoxib analogues with COX-2 via Monte Carlo-extended linear response. Bioorganic & medicinal chemistry letters 20020211
Three-dimensional quantitative structure-activity relationships of cyclo-oxygenase-2 (COX-2) inhibitors: a comparative molecular field analysis. Journal of medicinal chemistry 20010927
Properties