N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide

C₂₁H₂₂N₂O₃S₂ — CID 139687226

About N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide

N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide (PubChem CID 139687226) has the molecular formula C₂₁H₂₂N₂O₃S₂ and a molecular weight of 414.55 g/mol. Its IUPAC name is N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide
• PubChem CID: 139687226
• Molecular Formula: C₂₁H₂₂N₂O₃S₂
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.11
• IUPAC Name: N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide
• SMILES: O=Cc1sc(Cc2cccnc2)cc1CCCCNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C21H22N2O3S2/c24-16-21-18(14-19(27-21)13-17-7-6-11-22-15-17)8-4-5-12-23-28(25,26)20-9-2-1-3-10-20/h1-3,6-7,9-11,14-16,23H,4-5,8,12-13H2
• InChIKey: FRCPZMPZXHZVDH-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 76.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide?

The IUPAC name of N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide (CID 139687226) is N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide.

What is the SMILES notation for N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide?

The canonical SMILES for N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide is O=Cc1sc(Cc2cccnc2)cc1CCCCNS(=O)(=O)c1ccccc1.

What is the InChIKey of N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide?

The InChIKey is FRCPZMPZXHZVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c24-16-21-18(14-19(27-21)13-17-7-6-11-22-15-17)8-4-5-12-23-28(25,26)20-9-2-1-3-10-20/h1-3,6-7,9-11,14-16,23H,4-5,8,12-13H2.

What are the key properties of N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide?

N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide has a molecular weight of 414.55 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide is sourced from PubChem (CID 139687226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139687226 — identifiers, structure, computed properties (public domain)

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