| CAS Number | 170570-09-9 |
| Catalog Number | AG01E2PV(AGN-PC-0Q9PC2) |
| Chemical Name | 2-Methyl-Celecoxib |
| IUPAC Name | 4-[5-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide |
| InChI | InChI=1S/C18H16F3N3O2S/c1-11-3-8-15(12(2)9-11)16-10-17(18(19,20)21)23-24(16)13-4-6-14(7-5-13)27(22,25)26/h3-10H,1-2H3,(H2,22,25,26) |
| InChI Key | CDMHSMOZNZFYIK-UHFFFAOYSA-N |
| Molecular Formula | C18H16F3N3O2S |
| Molecular Weight | 395.3987 |
| SMILES | Cc1ccc(c(C)c1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F |
| Synonyms | CHEMBL283038,
4-[5-(2,4-Dimethyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide,
2,4-Dimethyl Celecoxib,
SCHEMBL6352145,
BDBM50057525,
ZINC13761827,
4-[3-(Trifluoromethyl)-5-(2,4-dimethylphenyl)-1H-pyrazole-1-yl]benzenesulfonamide,
170570-09-9,
4-(5-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide; p-[3-(Trifluoromethyl)-5-(2,4-xylyl)-1H-pyrazol-1-yl]benzenesulfonamide,
CID10069246,
4-[5-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide,
|
| Complexity | 614 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 395.091532g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 395.4g/mol |
| Monoisotopic Mass | 395.091532g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 86.4Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number