N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide

C₁₁H₂₀F₃N₃O₂S — CID 120778572

About N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide

N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide (PubChem CID 120778572) has the molecular formula C₁₁H₂₀F₃N₃O₂S and a molecular weight of 315.36 g/mol. Its IUPAC name is N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide.

Molecular Properties

• Compound Name: N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide
• PubChem CID: 120778572
• Molecular Formula: C₁₁H₂₀F₃N₃O₂S
• Molecular Weight: 315.36 g/mol
• Exact Mass: 315.12
• IUPAC Name: N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide
• SMILES: C=CCCS(=O)(=O)NCC(N1CCNCC1)C(F)(F)F
• InChI: InChI=1S/C11H20F3N3O2S/c1-2-3-8-20(18,19)16-9-10(11(12,13)14)17-6-4-15-5-7-17/h2,10,15-16H,1,3-9H2
• InChIKey: NUZCPRBPNGVRGZ-UHFFFAOYSA-N
• XLogP: 0.32
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.36
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide?

The IUPAC name of N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide (CID 120778572) is N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide.

What is the SMILES notation for N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide?

The canonical SMILES for N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide is C=CCCS(=O)(=O)NCC(N1CCNCC1)C(F)(F)F.

What is the InChIKey of N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide?

The InChIKey is NUZCPRBPNGVRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O2S/c1-2-3-8-20(18,19)16-9-10(11(12,13)14)17-6-4-15-5-7-17/h2,10,15-16H,1,3-9H2.

What are the key properties of N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide?

N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide has a molecular weight of 315.36 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide is sourced from PubChem (CID 120778572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 120778572 — identifiers, structure, computed properties (public domain)

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