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Mavacoxib
CAS: 170569-88-7 | C16H11F4N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
170569-88-7
Molecular Formula:
C16H11F4N3O2S
Molecular Mass:
385.34 g/mol
Names and Synonyms:
Mavacoxib
Benzenesulfonamide, 4-[5-(4-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-
4-[5-(4-Fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide
4-[5-(4-Fluorophenyl)-3-trifluoromethyl-1H-pyrazol-1-yl]benzenesulfonamide
PHA 739521
Mavacoxib
Trocoxil
Identifiers:
SMILES:
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChI:
InChI=1S/C16H11F4N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
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 | 385.34 g/mol | CAS Common Chemistry |
| 385.34200000000004 g/mol | RDKit | |
| 385.050810472 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)C1=CC=C(C=C1)N2N=C(C=C2C=3C=CC(F)=CC3)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C16H11F4N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=TTZNQDOUNXBMJV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Mavacoxib | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 77.98 Ų | RDKit |
| LogP | 3.3446000000000016 | RDKit |
| Molar Refractivity | 85.33319999999999 | RDKit |
