≥98%,≥98atom%D for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Nimesulide-d5 is a deuterium labeled Nimesulide. Nimesulide is a selective COX-2 inhibitor, with IC50s of 70 nM-70 μM in a time-dependent manner, but it shows no effect on COX-1 (IC50 >100 μM). Nimesulide has potent anti-inflammatory, analgesic and antipyretic properties。
| Canonical Smiles | CS(NC(C=CC([N+]([O-])=O)=C1)=C1OC2=C([2H])C([2H])=C([2H])C([2H])=C2[2H])(=O)=O |
|---|---|
| IUPAC Name | N-[4-nitro-2-(2,3,4,5,6-pentadeuteriophenoxy)phenyl]methanesulfonamide |
| InChIKey | HYWYRSMBCFDLJT-VIQYUKPQSA-N |
| INCHI | 1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3/i2D,3D,4D,5D,6D |
| Isomeric SMILES | [2H]C1=C(C(=C(C(=C1[2H])[2H])OC2=C(C=CC(=C2)[N+](=O)[O-])NS(=O)(=O)C)[2H])[2H] |
| Alternate CAS | 51803-78-2(Unlabelled) |
| PubChem CID | 71750951 |
| Molecular Weight | 313.34 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Diphenylethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diphenylethers |
| Alternative Parents | Diarylethers Sulfanilides Nitrobenzenes Nitroaromatic compounds Phenoxy compounds Phenol ethers Organic sulfonamides Organosulfonamides Aminosulfonyl compounds Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic zwitterions Organic salts Organic oxides Organonitrogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Diphenylether - Diaryl ether - Sulfanilide - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Organic sulfonic acid amide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Ether - Allyl-type 1,3-dipolar organic compound - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic zwitterion - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. |
| External Descriptors | Not available |
| Molecular Weight | 313.340 g/mol |
|---|---|
| XLogP3 | 2.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 313.078 Da |
| Monoisotopic Mass | 313.078 Da |
| Topological Polar Surface Area | 110.000 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 450.000 |
| Isotope Atom Count | 5 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
