(S)-4-Desmethoxy-4-chloro omeprazole

C₁₆H₁₆ClN₃O₂SCAS 863029-89-4349.83 g/mol

Open in Covalent MOL file

Aryl halide Ether Sulfoxide

Properties

Molecular formula: C₁₆H₁₆ClN₃O₂S
Molar mass: 349.83 g/mol
Exact mass: 349.0652 Da
logP: 3.54Crippen estimate
Polar surface area: 67.9 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

863029-89-4

SMILES

CC1=CN=C(C(=C1Cl)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC

InChIKey

LZEPUBIBIWJUSW-UHFFFAOYSA-N

InChI

InChI=1S/C16H16ClN3O2S/c1-9-7-18-14(10(2)15(9)17)8-23(21)16-19-12-5-4-11(22-3)6-13(12)20-16/h4-7H,8H2,1-3H3,(H,19,20)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

4-Desmethoxy-4-chloroomeprazole

Work with (S)-4-Desmethoxy-4-chloro omeprazole

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

(-)-Omeprazole119141-88-780 % similar (+)-Omeprazole119141-89-880 % similar Omeprazole73590-58-680 % similar Esomeprazole sodium161796-78-776 % similar Omeprazole sodium95510-70-676 % similar 5-Methoxy-2-[(3,5-dimethyl-2-pyridinyl)-methylsulfinyl]-benzimidazole110374-16-870 % similar 2-((6-Methoxy-1H-benzimidazole-2-sulfinyl)methyl)-3,5-dimethylpyridin-4(1H)-one301669-82-960 % similar 5-Methoxy-2-[((4-methoxy-3,5-dimethyl-1-oxido-2-pyridinyl)methyl)sulfinyl]-benzimidazole176219-04-857 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook