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Molecule
Deracoxib
CAS: 169590-41-4 · C17H14F3N3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 169590-41-4
- Molecular Formula
- C17H14F3N3O3S
- Molecular Mass
- 397.38 g/mol
Identifiers
CAS Registry Number
169590-41-4
SMILES
COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChI Key
WAZQAZKAZLXFMK-UHFFFAOYSA-N
InChI
InChI=1S/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25)
Names and Synonyms
- Deracoxib Common Name
- Benzenesulfonamide, 4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-1-yl]- Synonym
- 4-[3-(Difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-1-yl]benzenesulfonamide Synonym
- SC 59046 Synonym
- Deracoxib Synonym
- SC 46 Synonym
- SC 046 Synonym
- 4-[5-(3-Fluoro-4-methoxyphenyl)-3-(difluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide Synonym
- Deramaxx Synonym
- Deram Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 397.38 g/mol | CAS Common Chemistry |
| 397.3780000000001 g/mol | RDKit | |
| 397.378 g/mol | RDKit | |
| 397.371 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C1=CC=C(C=C1)N2N=C(C=C2C=3C=CC(OC)=C(F)C3)C(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=WAZQAZKAZLXFMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Deracoxib | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 87.21000000000001 Ų | RDKit |
| 87.21 Ų | RDKit | |
| LogP | 3.2720000000000002 | RDKit |
| 3.272 | RDKit | |
| Molar Refractivity | 91.84020000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 397.07079696799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 397.38 g/mol. Edit any field — others recompute live.
