2-{[(5-methoxy-1H-1,3-benzodiazol-2-yl)sulfonyl]methyl}-3,5-dimethylpyridin-4-yl acetate

• ChemBase ID: 159056
• Molecular Formular: C18H19N3O5S
• Molecular Mass: 389.42556
• Monoisotopic Mass: 389.10454172
• SMILES: c1cc(cc2c1[nH]c(n2)S(=O)(=O)Cc1c(c(c(cn1)C)OC(=O)C)C)OC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)S(=O)(=O)Cc1ncc(c(c1C)OC(=O)C)C
• InChI: InChI=1S/C18H19N3O5S/c1-10-8-19-16(11(2)17(10)26-12(3)22)9-27(23,24)18-20-14-6-5-13(25-4)7-15(14)21-18/h5-8H,9H2,1-4H3,(H,20,21)
• InChIKey: ADFZNDVDKZPQHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-methoxy-1H-1,3-benzodiazol-2-yl)sulfonyl]methyl}-3,5-dimethylpyridin-4-yl acetate
• IUPAC Traditional name: 2-[(5-methoxy-1H-1,3-benzodiazol-2-ylsulfonyl)methyl]-3,5-dimethylpyridin-4-yl acetate
• Synonyms: 2-[[(5-Methoxy-1H-benzimidazol-2-yl)sulfonyl]methyl]-3,5-dimethyl-4-hydroxy-pyridine; 4-Acetyloxy Omeprazole Sulfone

Database IDs

• PubChem SID: 162253191
• PubChem CID: 71312778

CALCULATED PROPERTIES

• Acid pKa: 6.653518
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2429864
• LogD (pH = 7.4): 1.7117418
• Log P: 2.3053353
• Molar Refractivity: 97.8079 cm^3
• Polarizability: 39.843113 Å^3
• Polar Surface Area: 111.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A167910

Degradation product of 4-Hydroxy Omeprazole (H948860).