Piposulfan

C₁₂H₂₂N₂O₈S₂ — CID 17458

About Piposulfan

Piposulfan (PubChem CID 17458) has the molecular formula C₁₂H₂₂N₂O₈S₂ and a molecular weight of 386.45 g/mol. Its IUPAC name is [3-[4-(3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate.

Molecular Properties

• Compound Name: Piposulfan
• PubChem CID: 17458
• Molecular Formula: C₁₂H₂₂N₂O₈S₂
• Molecular Weight: 386.45 g/mol
• Exact Mass: 386.08
• IUPAC Name: [3-[4-(3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate
• SMILES: CS(=O)(=O)OCCC(=O)N1CCN(C(=O)CCOS(C)(=O)=O)CC1
• InChI: InChI=1S/C12H22N2O8S2/c1-23(17,18)21-9-3-11(15)13-5-7-14(8-6-13)12(16)4-10-22-24(2,19)20/h3-10H2,1-2H3
• InChIKey: NUKCGLDCWQXYOQ-UHFFFAOYSA-N
• XLogP: -1.61
• TPSA: 127.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.45
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Piposulfan?

The IUPAC name of Piposulfan (CID 17458) is [3-[4-(3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate.

What is the SMILES notation for Piposulfan?

The canonical SMILES for Piposulfan is CS(=O)(=O)OCCC(=O)N1CCN(C(=O)CCOS(C)(=O)=O)CC1.

What is the InChIKey of Piposulfan?

The InChIKey is NUKCGLDCWQXYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O8S2/c1-23(17,18)21-9-3-11(15)13-5-7-14(8-6-13)12(16)4-10-22-24(2,19)20/h3-10H2,1-2H3.

What are the key properties of Piposulfan?

Piposulfan has a molecular weight of 386.45 g/mol, XLogP of -1.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Piposulfan is sourced from PubChem (CID 17458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 17458 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3475 — approved-drug record (CC BY-SA 4.0)

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