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Nimesulide
CAS: 51803-78-2 | C13H12N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51803-78-2
Molecular Formula:
C13H12N2O5S
Molecular Mass:
308.32 g/mol
Names and Synonyms:
Nimesulide
Methanesulfonamide, N-(4-nitro-2-phenoxyphenyl)-
N-(4-Nitro-2-phenoxyphenyl)methanesulfonamide
4′-Nitro-2′-phenoxymethanesulfonanilide
R 805
2-Phenoxy-4-nitromethanesulfonanilide
4-Nitro-2-phenoxymethanesulfonanilide
Nimesulide
Nisulid
Nimepast
R 805 (pharmaceutical)
Mesulid
Aulin
Nimulid
Orthobid
Nise*Gel
Flogovital
Nimed
Sulidene
Nizer
Lizepat
Nimsulid
Sulide
Mesulide
Nimalox
Sulidan
Nise
Nicip
Methosulide
Identifiers:
SMILES:
CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChI:
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
Key Properties
Melting Point
143-144.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.32 g/mol | CAS Common Chemistry |
| 308.315 g/mol | RDKit | |
| 308.046692484 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(NS(=O)(=O)C)C(OC=2C=CC=CC2)=C1 | CAS Common Chemistry |
| InChI | 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 | CAS Common Chemistry |
| InChI Key | InChIKey=HYWYRSMBCFDLJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143-144.5 °C | CAS Common Chemistry |
| Name | Nimesulide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 98.54 Ų | RDKit |
| LogP | 2.7586000000000013 | RDKit |
| Molar Refractivity | 78.07890000000003 | RDKit |
