Metabolite Vismodegib M3 metabolite
- Name
- Vismodegib M3 metabolite
- Description
- Not Available
- Structure
Structure for Vismodegib M3 metabolite
- Synonyms
- Not Available
- UNII
- 872BVX9V3R
- CAS number
- Not Available
- Weight
- Average: 437.29
Monoisotopic: 436.0051335 - Chemical Formula
- C19H14Cl2N2O4S
- InChI Key
- PRRAONUTRGFXQW-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H14Cl2N2O4S/c1-28(26,27)13-4-5-14(17(21)9-13)19(25)23-11-2-6-16(20)15(8-11)18-7-3-12(24)10-22-18/h2-10,24H,1H3,(H,23,25)
- IUPAC Name
- 2-chloro-N-[4-chloro-3-(5-hydroxypyridin-2-yl)phenyl]-4-methanesulfonylbenzamide
- SMILES
- CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=C(O)C=N1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 57603740
- Predicted Properties
Property Value Source logP 3.63 Chemaxon pKa (Strongest Acidic) 9.17 Chemaxon pKa (Strongest Basic) 3.66 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 96.36 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 109.79 m3·mol-1 Chemaxon Polarizability 40.5 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon