Metabolite Sorafenib N-oxide
- Name
- Sorafenib N-oxide
- Description
- Not Available
- Structure
Structure for Sorafenib N-oxide
- Synonyms
- Not Available
- UNII
- 5XYK65KIGD
- CAS number
- Not Available
- Weight
- Average: 480.83
Monoisotopic: 480.0812172 - Chemical Formula
- C21H16ClF3N4O4
- InChI Key
- BQAZCCVUZDIZDC-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H16ClF3N4O4/c1-26-19(30)18-11-15(8-9-29(18)32)33-14-5-2-12(3-6-14)27-20(31)28-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,27,28,31)
- IUPAC Name
- 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-2-(methylcarbamoyl)pyridin-1-ium-1-olate
- SMILES
- CNC(=O)C1=[N+]([O-])C=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Human Metabolome Database
- HMDB0060873
- ChemSpider
- 8002215
- ZINC
- ZINC000003817152
- Predicted Properties
Property Value Source Water Solubility 0.000678 mg/mL ALOGPS logP 4.1 ALOGPS logP 3.13 Chemaxon logS -5.8 ALOGPS pKa (Strongest Acidic) 10.44 Chemaxon pKa (Strongest Basic) -0.18 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 106.4 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 118.08 m3·mol-1 Chemaxon Polarizability 42.13 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon