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Molecule
Nexavar
CAS: 475207-59-1 · C28H24ClF3N4O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 475207-59-1
- Molecular Formula
- C28H24ClF3N4O6S
- Molecular Mass
- 637.04 g/mol
Identifiers
CAS Registry Number
475207-59-1
SMILES
CNC(=O)c1cc(Oc2ccc(NC(O)=Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1
InChI Key
IVDHYUQIDRJSTI-UHFFFAOYSA-N
InChI
InChI=1S/C21H16ClF3N4O3.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h2-11H,1H3,(H,26,30)(H2,28,29,31);2-5H,1H3,(H,8,9,10)
Names and Synonyms
- Nexavar Synonym
- 2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-, 4-methylbenzenesulfonate (1:1) Synonym
- 2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-, mono(4-methylbenzenesulfonate) Synonym
- BAY 43-9006 mono-p-tosylate Synonym
- Sorafenib tosylate Synonym
- Nexavar Synonym
- BAY 54-9085 Synonym
- Sorafenib p-toluenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 637.04 g/mol | CAS Common Chemistry |
| 637.0360000000003 g/mol | RDKit | |
| 637.036 g/mol | RDKit | |
| 637.026 g/mol | chempirical lib | |
| 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.O=S(=O)(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H16ClF3N4O3.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h2-11H,1H3,(H,26,30)(H2,28,29,31);2-5H,1H3,(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=IVDHYUQIDRJSTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Nexavar | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 150.20999999999998 Ų | RDKit |
| 150.21 Ų | RDKit | |
| LogP | 6.805020000000005 | RDKit |
| 6.805 | RDKit | |
| Molar Refractivity | 154.93729999999977 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1071 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 636.1057178280001 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.
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MW = 637.04 g/mol. Edit any field — others recompute live.
