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Molecule
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
Identifiers
CAS Registry Number
170569-88-7
SMILES
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChI Key
TTZNQDOUNXBMJV-UHFFFAOYSA-N
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)
Names and Synonyms
- Mavacoxib Common Name
- Benzenesulfonamide, 4-[5-(4-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]- Synonym
- 4-[5-(4-Fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide Synonym
- 4-[5-(4-Fluorophenyl)-3-trifluoromethyl-1H-pyrazol-1-yl]benzenesulfonamide Synonym
- PHA 739521 Synonym
- Mavacoxib Synonym
- Trocoxil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 385.34 g/mol | CAS Common Chemistry |
| 385.34200000000004 g/mol | RDKit | |
| 385.342 g/mol | RDKit | |
| 386.343 g/mol | chempirical lib | |
| 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 |
| 3 | 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 |
| 3.3446 | RDKit | |
| 3.23 | chempirical lib | |
| Molar Refractivity | 85.33319999999999 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| Exact Mass | 385.050810472 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 |
|---|
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 = 385.34 g/mol. Edit any field — others recompute live.
