Sulfinpyrazone

C₂₃H₂₀N₂O₃S — CID 5342

About Sulfinpyrazone

Sulfinpyrazone (PubChem CID 5342) has the molecular formula C₂₃H₂₀N₂O₃S and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione.

Molecular Properties

• Compound Name: Sulfinpyrazone
• PubChem CID: 5342
• Molecular Formula: C₂₃H₂₀N₂O₃S
• Molecular Weight: 404.49 g/mol
• Exact Mass: 404.12
• IUPAC Name: 4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione
• SMILES: O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
• InChI: InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2
• InChIKey: MBGGBVCUIVRRBF-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.49
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Sulfinpyrazone?

The IUPAC name of Sulfinpyrazone (CID 5342) is 4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione.

What is the SMILES notation for Sulfinpyrazone?

The canonical SMILES for Sulfinpyrazone is O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1.

What is the InChIKey of Sulfinpyrazone?

The InChIKey is MBGGBVCUIVRRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2.

What are the key properties of Sulfinpyrazone?

Sulfinpyrazone has a molecular weight of 404.49 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Sulfinpyrazone is sourced from PubChem (CID 5342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5342 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2528 — approved-drug record (CC BY-SA 4.0)

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