Pantoprazole

C₁₆H₁₅F₂N₃O₄S — CID 4679

About Pantoprazole

Pantoprazole (PubChem CID 4679) has the molecular formula C₁₆H₁₅F₂N₃O₄S and a molecular weight of 383.38 g/mol. Its IUPAC name is 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole.

Molecular Properties

• Compound Name: Pantoprazole
• PubChem CID: 4679
• Molecular Formula: C₁₆H₁₅F₂N₃O₄S
• Molecular Weight: 383.38 g/mol
• Exact Mass: 383.08
• IUPAC Name: 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
• SMILES: COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC
• InChI: InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
• InChIKey: IQPSEEYGBUAQFF-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.38
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Pantoprazole?

The IUPAC name of Pantoprazole (CID 4679) is 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole.

What is the SMILES notation for Pantoprazole?

The canonical SMILES for Pantoprazole is COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC.

What is the InChIKey of Pantoprazole?

The InChIKey is IQPSEEYGBUAQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21).

What are the key properties of Pantoprazole?

Pantoprazole has a molecular weight of 383.38 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Pantoprazole is sourced from PubChem (CID 4679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4679 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2054 — approved-drug record (CC BY-SA 4.0)

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