5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfonyl]-1H-1,3-benzodiazole

• ChemBase ID: 176227
• Molecular Formular: C16H15F2N3O5S
• Molecular Mass: 399.3692064
• Monoisotopic Mass: 399.07004804
• SMILES: c1c(cc2c(c1)[nH]c(n2)S(=O)(=O)Cc1nccc(c1OC)OC)OC(F)F
• Canonical SMILES: COc1c(OC)ccnc1CS(=O)(=O)c1nc2c([nH]1)ccc(c2)OC(F)F
• InChI: InChI=1S/C16H15F2N3O5S/c1-24-13-5-6-19-12(14(13)25-2)8-27(22,23)16-20-10-4-3-9(26-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
• InChIKey: FCJYMBZQIJDMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfonyl]-1H-1,3-benzodiazole
• Synonyms: 5-Difluoromethoxy-2-[[(3,4-dimethoxy)-2-pyridyl]methylsulfonyl]-1H-benzimidazole; Pantoprazole Sulfone

Database IDs

• PubChem SID: 164232137
• PubChem CID: 195546

CALCULATED PROPERTIES

• Acid pKa: 6.5117745
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.2450726
• LogD (pH = 7.4): 1.6308967
• Log P: 2.2826471
• Molar Refractivity: 89.5284 cm^3
• Polarizability: 36.491318 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Purple Solid
• Melting Point: 60-64°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - P183016

A metabolite of Pantoprazole (P183000), an antiulcerative, gastric pump inhibitor.