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Deracoxib
CAS: 169590-41-4 | C17H14F3N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
169590-41-4
Molecular Formula:
C17H14F3N3O3S
Molecular Mass:
397.38 g/mol
Names and Synonyms:
Deracoxib
Benzenesulfonamide, 4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-1-yl]-
4-[3-(Difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-1-yl]benzenesulfonamide
SC 59046
Deracoxib
SC 46
SC 046
4-[5-(3-Fluoro-4-methoxyphenyl)-3-(difluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide
Deramaxx
Deram
Identifiers:
SMILES:
COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
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)
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 | 397.38 g/mol | CAS Common Chemistry |
| 397.3780000000001 g/mol | RDKit | |
| 397.07079696799997 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 87.21000000000001 Ų | RDKit |
| LogP | 3.2720000000000002 | RDKit |
| Molar Refractivity | 91.84020000000002 | RDKit |
