Back to Search
Valdecoxib
CAS: 181695-72-7 | C16H14N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
181695-72-7
Molecular Formula:
C16H14N2O3S
Molecular Mass:
314.37 g/mol
Names and Synonyms:
Valdecoxib
Benzenesulfonamide, 4-(5-methyl-3-phenyl-4-isoxazolyl)-
4-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide
SC 65872
Valdecoxib
4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonamide
Bextra
Valecoxib
Valus
Valz
Vx 2
Valdyn
Identifiers:
SMILES:
Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChI:
InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)
Key Properties
Melting Point
172-173 °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 | 314.37 g/mol | CAS Common Chemistry |
| 314.36600000000004 g/mol | RDKit | |
| 314.07251330799994 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)C1=CC=C(C=C1)C=2C(=NOC2C)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=LNPDTQAFDNKSHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172-173 °C | CAS Common Chemistry |
| Name | Valdecoxib | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 86.19 Ų | RDKit |
| LogP | 2.9644200000000005 | RDKit |
| Molar Refractivity | 83.48520000000002 | RDKit |
