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Sorafenib
CAS: 284461-73-0 | C21H16ClF3N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
284461-73-0
Molecular Formula:
C21H16ClF3N4O3
Molecular Mass:
464.83 g/mol
Names and Synonyms:
Sorafenib
2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-
BAY 43-9006
Sorafenib
N-[4-Chloro-3-(trifluoromethyl)phenyl]-N′-[4-[2-(N-methylcarbamoyl)-4-pyridyloxy]phenyl]urea
Nevaxar
4-[4-[[[[4-Chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-2-pyridinecarboxamide
Identifiers:
SMILES:
CNC(=O)c1cc(Oc2ccc(NC(O)=Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChI:
InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
Key Properties
Melting Point
215 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 464.83 g/mol | CAS Common Chemistry |
| 464.83100000000013 g/mol | RDKit | |
| 464.086302712 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(OC=2C=CN=C(C2)C(=O)NC)C=C1)NC3=CC=C(Cl)C(=C3)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31) | CAS Common Chemistry |
| InChI Key | InChIKey=MLDQJTXFUGDVEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215 °C | CAS Common Chemistry |
| Name | Sorafenib | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 95.84 Ų | RDKit |
| LogP | 5.5633000000000035 | RDKit |
| Molar Refractivity | 113.9437 | RDKit |
