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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
Names and Synonyms:
Parecoxib
Propanamide, N-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-
N-[[4-(5-Methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]propanamide
Parecoxib
SC 69124
Vorth-P
Valus-P
Xapit
Identifiers:
SMILES:
CCC(O)=NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1
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)
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 | 370.43 g/mol | CAS Common Chemistry |
| 370.43000000000006 g/mol | RDKit | |
| 370.09872805599997 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 99.65260000000004 | RDKit |
