| CAS Number | 1373038-60-8 |
| Catalog Number | AG009FS0(AGN-PC-0WOYRS) |
| Chemical Name | 4-(5-Methyl-3-phenylisoxazol-4-yl)-N-((4-(5-methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)benzenesulfonamide |
| IUPAC Name | 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylbenzenesulfonamide |
| InChI | InChI=1S/C32H25N3O6S2/c1-21-29(31(33-40-21)25-9-5-3-6-10-25)23-13-17-27(18-14-23)42(36,37)35-43(38,39)28-19-15-24(16-20-28)30-22(2)41-34-32(30)26-11-7-4-8-12-26/h3-20,35H,1-2H3 |
| InChI Key | FDUYPVXQEAKTGG-UHFFFAOYSA-N |
| MDL Number | MFCD30145636 |
| Molecular Formula | C32H25N3O6S2 |
| Molecular Weight | 611.6874 |
| SMILES | CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)NS(=O)(=O)C4=CC=C(C=C4)C5=C(ON=C5C6=CC=CC=C6)C |
| Synonyms | Valdecoxib Impurity B,
1373038-60-8,
4-(5-Methyl-3-phenylisoxazol-4-yl)-N-((4-(5-methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)benzenesulfonamide,
Valdecoxib Dimer,
C32H25N3O6S2,
ZINC77319997,
ACN-027520,
BC600177,
4,4'-Iminobis(sulfonyl-1,4-phenylene)bis(3-phenyl-5-methylisoxazole),
4-(5-methyl-3-phenylisoxazol-4-yl)-N-(4-(5-methyl-3-phenylisoxazol-4-yl)phenylsulfonyl)benzenesulfonamide,
N-[4-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonyl]-4-(5-methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide,
4-(5-Methyl-3-phenyl-4-isoxazolyl)-N-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]benzenesulfonamide,
|
| Complexity | 1020 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 611.118g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 43 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 611.687g/mol |
| Monoisotopic Mass | 611.118g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 149A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number