N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N,3,3-trimethylbutane-1-sulfonamide

C₁₅H₂₄N₂O₂S₂ — CID 103521598

About N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N,3,3-trimethylbutane-1-sulfonamide

N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N,3,3-trimethylbutane-1-sulfonamide (PubChem CID 103521598) has the molecular formula C₁₅H₂₄N₂O₂S₂ and a molecular weight of 328.50 g/mol. Its IUPAC name is N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N,3,3-trimethylbutane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N,3,3-trimethylbutane-1-sulfonamide
• PubChem CID: 103521598
• Molecular Formula: C₁₅H₂₄N₂O₂S₂
• Molecular Weight: 328.50 g/mol
• Exact Mass: 328.13
• IUPAC Name: N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N,3,3-trimethylbutane-1-sulfonamide
• SMILES: CN(Cc1csc(C#CCN)c1)S(=O)(=O)CCC(C)(C)C
• InChI: InChI=1S/C15H24N2O2S2/c1-15(2,3)7-9-21(18,19)17(4)11-13-10-14(20-12-13)6-5-8-16/h10,12H,7-9,11,16H2,1-4H3
• InChIKey: CPGJFYCTIYOJRK-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 63.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.50
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N,3,3-trimethylbutane-1-sulfonamide?

The IUPAC name of N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N,3,3-trimethylbutane-1-sulfonamide (CID 103521598) is N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N,3,3-trimethylbutane-1-sulfonamide.

What is the SMILES notation for N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N,3,3-trimethylbutane-1-sulfonamide?

The canonical SMILES for N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N,3,3-trimethylbutane-1-sulfonamide is CN(Cc1csc(C#CCN)c1)S(=O)(=O)CCC(C)(C)C.

What is the InChIKey of N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N,3,3-trimethylbutane-1-sulfonamide?

The InChIKey is CPGJFYCTIYOJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S2/c1-15(2,3)7-9-21(18,19)17(4)11-13-10-14(20-12-13)6-5-8-16/h10,12H,7-9,11,16H2,1-4H3.

What are the key properties of N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N,3,3-trimethylbutane-1-sulfonamide?

N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N,3,3-trimethylbutane-1-sulfonamide has a molecular weight of 328.50 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N,3,3-trimethylbutane-1-sulfonamide is sourced from PubChem (CID 103521598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103521598 — identifiers, structure, computed properties (public domain)

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