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Molecule
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
Identifiers
CAS Registry Number
202409-33-4
SMILES
Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
InChI Key
MNJVRJDLRVPLFE-UHFFFAOYSA-N
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
Names and Synonyms
- Etoricoxib Synonym
- 2,3′-Bipyridine, 5-chloro-6′-methyl-3-[4-(methylsulfonyl)phenyl]- Synonym
- 5-Chloro-6′-methyl-3-[4-(methylsulfonyl)phenyl]-2,3′-bipyridine Synonym
- Etoricoxib Synonym
- MK 663 Synonym
- MK 0663 Synonym
- Arcoxia Synonym
- Torcoxia Synonym
- Kingcox Synonym
- Etocox Synonym
- Etobrix Synonym
- Etoxib Synonym
- Etropain Synonym
- Algix Synonym
- Tauxib Synonym
- Nucoxia Synonym
- Etosaid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.85 g/mol | CAS Common Chemistry |
| 358.8500000000001 g/mol | RDKit | |
| 358.84 g/mol | chempirical lib | |
| 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 |
| 4.1759 | RDKit | |
| Molar Refractivity | 95.76080000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 358.0542764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 358.85 g/mol. Edit any field — others recompute live.
