Metabolite Lansoprazole sulfone
- Name
- Lansoprazole sulfone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- A62FAW18P1
- CAS number
- Not Available
- Weight
- Average: 385.361
Monoisotopic: 385.070796634 - Chemical Formula
- C16H14F3N3O3S
- InChI Key
- TVMJMCGRSSSSDJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H14F3N3O3S/c1-10-13(20-7-6-14(10)25-9-16(17,18)19)8-26(23,24)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
- IUPAC Name
- 2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfonyl}-1H-1,3-benzodiazole
- SMILES
- CC1=C(CS(=O)(=O)C2=NC3=CC=CC=C3N2)N=CC=C1OCC(F)(F)F
- Reactions
- Lansoprazole Lansoprazole sulfone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.6409314 predictedDarkChem Lite v0.1.0 [M-H]- 178.44167 predictedDeepCCS 1.0 (2019) [M+H]+ 189.6958314 predictedDarkChem Lite v0.1.0 [M+H]+ 180.79967 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.7665314 predictedDarkChem Lite v0.1.0 [M+Na]+ 187.31865 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0014009
- ChemSpider
- 8560827
- ChEMBL
- CHEMBL4520193
- ZINC
- ZINC000021981235
- Predicted Properties
Property Value Source logP 3.14 Chemaxon pKa (Strongest Acidic) 6.32 Chemaxon pKa (Strongest Basic) 3.87 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 84.94 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 87.08 m3·mol-1 Chemaxon Polarizability 33.13 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 Yes Chemaxon