| CAS Number | 905858-63-1 |
| Catalog Number | AG00GY25(AGN-PC-0WOYT8) |
| Chemical Name | N-(Methylsulfonyl)-4-(desnitro) Nimesulide |
| IUPAC Name | N-methylsulfonyl-N-(2-phenoxyphenyl)methanesulfonamide |
| InChI | InChI=1S/C14H15NO5S2/c1-21(16,17)15(22(2,18)19)13-10-6-7-11-14(13)20-12-8-4-3-5-9-12/h3-11H,1-2H3 |
| InChI Key | GLTNBGDWZIVPRX-UHFFFAOYSA-N |
| MDL Number | MFCD19705038 |
| Molecular Formula | C14H15NO5S2 |
| Molecular Weight | 341.4026 |
| SMILES | CS(N(S(C)(=O)=O)C1=C(OC2=CC=CC=C2)C=CC=C1)(=O)=O |
| Synonyms | 905858-63-1,
N,N-Dimesyl-2-phenoxyaniline,
Nimesulide Impurity E,
ZINC83291255,
NIMESULIDE IMPURITY-E (EP/BP),
N,N-Bis(methylsulphonyl)-2-phenoxyaniline,
FT-0672183,
N-methylsulfonyl-N-(2-phenoxyphenyl)methanesulfonamide,
N-(Methylsulfonyl)-N-(2-phenoxyphenyl)MethanesulfonaMide,
N-(Methylsulfonyl)-4-(desnitro) Nimesulide,
|
| Complexity | 523 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 341.039g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 341.396g/mol |
| Monoisotopic Mass | 341.039g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 97.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number