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Etoricoxib
CAS: 202409-33-4 | C18H15ClN2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
202409-33-4
Molecular Formula:
C18H15ClN2O2S
Molecular Mass:
358.85 g/mol
Names and Synonyms:
Etoricoxib
2,3′-Bipyridine, 5-chloro-6′-methyl-3-[4-(methylsulfonyl)phenyl]-
5-Chloro-6′-methyl-3-[4-(methylsulfonyl)phenyl]-2,3′-bipyridine
Etoricoxib
MK 663
MK 0663
Arcoxia
Torcoxia
Kingcox
Etocox
Etobrix
Etoxib
Etropain
Algix
Tauxib
Nucoxia
Etosaid
Identifiers:
SMILES:
Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
InChI:
InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3
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 | 358.85 g/mol | CAS Common Chemistry |
| 358.8500000000001 g/mol | RDKit | |
| 358.0542764 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C1=CC=C(C=C1)C2=CC(Cl)=CN=C2C=3C=NC(=CC3)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MNJVRJDLRVPLFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Etoricoxib | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 59.92 Ų | RDKit |
| LogP | 4.175920000000004 | RDKit |
| Molar Refractivity | 95.76080000000003 | RDKit |
