| CAS Number | 163119-30-0 |
| Catalog Number | AG00AE3S(AGN-PC-0WA5WH) |
| Chemical Name | Lansoprazole sulfide N-oxide |
| IUPAC Name | 2-[[3-methyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-2-yl]methylsulfanyl]-1H-benzimidazole |
| InChI | InChI=1S/C16H14F3N3O2S/c1-10-13(22(23)7-6-14(10)24-9-16(17,18)19)8-25-15-20-11-4-2-3-5-12(11)21-15/h2-7H,8-9H2,1H3,(H,20,21) |
| InChI Key | LGJKGASGASPHLH-UHFFFAOYSA-N |
| MDL Number | MFCD29924059 |
| Molecular Formula | C16H14F3N3O2S |
| Molecular Weight | 369.3615 |
| SMILES | Cc1c(OCC(F)(F)F)cc[n+]([O-])c1CSc2nc3ccccc3[nH]2 |
| Synonyms | Lansoprazole Sulfide N-Oxide,
163119-30-0,
2-[[3-methyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-2-yl]methylsulfanyl]-1H-benzimidazole,
SCHEMBL4273847,
DTXSID60462488,
ZINC77301762,
FT-0670726,
2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]thio]-1H-benzimidazole N-Oxide,
2-[[[4-(2,2,2-Trifluoroethoxy)-3-methyl-1-oxopyridin-2-yl]methyl]sulfanyl]-1H-benzimidazole,
CID11326133,
2-[[3-methyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl]-1H-benzoimidazole,
|
| Complexity | 443 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 369.076g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 369.362g/mol |
| Monoisotopic Mass | 369.076g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 88.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
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Certificate of Analysis
Lot Number