Omeprazole sulfone N-oxide

C₁₇H₁₉N₃O₅SCAS 158812-85-2377.42 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₇H₁₉N₃O₅S
Molar mass: 377.42 g/mol
Exact mass: 377.1045 Da
logP: 1.80Crippen estimate
Polar surface area: 108.2 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 5

Hazards

Warning

H319 Causes serious eye irritation97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number

158812-85-2

SMILES

CC1=C[N+](=C(C(=C1OC)C)CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC)[O-]

InChIKey

ZBGMHRIYIGAEGJ-UHFFFAOYSA-N

InChI

InChI=1S/C17H19N3O5S/c1-10-8-20(21)15(11(2)16(10)25-4)9-26(22,23)17-18-13-6-5-12(24-3)7-14(13)19-17/h5-8H,9H2,1-4H3,(H,18,19)

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Work with Omeprazole sulfone N-oxide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Omeprazole sulfone88546-55-866 % similar 5-Methoxy-2-[((4-methoxy-3,5-dimethyl-1-oxido-2-pyridinyl)methyl)sulfinyl]-benzimidazole176219-04-865 % similar (-)-Omeprazole119141-88-744 % similar (+)-Omeprazole119141-89-844 % similar Omeprazole73590-58-644 % similar Omeprazole sulfide73590-85-944 % similar 2-((6-Methoxy-1H-benzimidazole-2-sulfinyl)methyl)-3,5-dimethylpyridin-4(1H)-one301669-82-940 % similar (S)-4-Desmethoxy-4-chloro omeprazole863029-89-438 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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