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Molecule
Parecoxib
CAS: 198470-84-7 · C19H18N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 198470-84-7
- Molecular Formula
- C19H18N2O4S
- Molecular Mass
- 370.43 g/mol
Identifiers
CAS Registry Number
198470-84-7
SMILES
CCC(O)=NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1
InChI Key
TZRHLKRLEZJVIJ-UHFFFAOYSA-N
InChI
InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)
Names and Synonyms
- Parecoxib Common Name
- Propanamide, N-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]- Synonym
- N-[[4-(5-Methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]propanamide Synonym
- Parecoxib Synonym
- SC 69124 Synonym
- Vorth-P Synonym
- Valus-P Synonym
- Xapit Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.43 g/mol | CAS Common Chemistry |
| 370.43000000000006 g/mol | RDKit | |
| 371.431 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NS(=O)(=O)C1=CC=C(C=C1)C=2C(=NOC2C)C=3C=CC=CC3)CC | CAS Common Chemistry |
| InChI | InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=TZRHLKRLEZJVIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Parecoxib | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 92.76 Ų | RDKit |
| LogP | 4.372220000000003 | RDKit |
| 4.3722 | RDKit | |
| Molar Refractivity | 99.65260000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1579 | RDKit |
| Exact Mass | 370.09872805599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 370.43 g/mol. Edit any field — others recompute live.
