5-(2H3)methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfonyl]-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1H-1,3-benzodiazole

• ChemBase ID: 172925
• Molecular Formular: C26H30N4O5S
• Molecular Mass: 510.6052
• Monoisotopic Mass: 510.19369108
• SMILES: c1cc(cc2c1n(c(n2)S(=O)(=O)Cc1c(c(c(cn1)C)OC)C)Cc1c(c(c(cn1)C)OC)C)OC
• Canonical SMILES: COc1ccc2c(c1)nc(n2Cc1ncc(c(c1C)OC)C)S(=O)(=O)Cc1ncc(c(c1C)OC)C
• InChI: InChI=1S/C26H30N4O5S/c1-15-11-27-21(17(3)24(15)34-6)13-30-23-9-8-19(33-5)10-20(23)29-26(30)36(31,32)14-22-18(4)25(35-7)16(2)12-28-22/h8-12H,13-14H2,1-7H3
• InChIKey: GAIYXRXEEIZGOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(^2H₃)methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfonyl]-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-(^2H₃)methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfonyl]-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1,3-benzodiazole
• Synonyms: 1-[(4-Methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-(methoxy-d3)-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfonyl]-1H-benzimidazole; Omeprazole Impurity; N-(4-Methoxy-3,5-dimethyl-2-pyridinyl)methyl Omeprazole-d3 Sulfone

Database IDs

• PubChem SID: 164228835
• PubChem CID: 71750073

CALCULATED PROPERTIES

• Acid pKa: 15.806837
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.917323
• LogD (pH = 7.4): 4.0174804
• Log P: 4.2215233
• Molar Refractivity: 136.5145 cm^3
• Polarizability: 54.41512 Å^3
• Polar Surface Area: 105.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M262322

Labelled Omeprazole (O635000) impurity.