4-[4-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]thiophene-2-sulfonamide

C23H36N2O6S2 — CID 11283442

About 4-[4-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]thiophene-2-sulfonamide

4-[4-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]thiophene-2-sulfonamide (PubChem CID 11283442) has the molecular formula C23H36N2O6S2 and a molecular weight of 500.68 g/mol. Its IUPAC name is 4-[4-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 4-[4-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]thiophene-2-sulfonamide
• PubChem CID: 11283442
• Molecular Formula: C23H36N2O6S2
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.20
• IUPAC Name: 4-[4-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]thiophene-2-sulfonamide
• SMILES: NS(=O)(=O)c1cc(CCCCOCCCCCCNCC(O)c2ccc(O)c(CO)c2)cs1
• InChI: InChI=1S/C23H36N2O6S2/c24-33(29,30)23-13-18(17-32-23)7-3-6-12-31-11-5-2-1-4-10-25-15-22(28)19-8-9-21(27)20(14-19)16-26/h8-9,13-14,17,22,25-28H,1-7,10-12,15-16H2,(H2,24,29,30)
• InChIKey: SRGCWSRFRLZBDN-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 142.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]thiophene-2-sulfonamide?

The IUPAC name of 4-[4-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]thiophene-2-sulfonamide (CID 11283442) is 4-[4-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]thiophene-2-sulfonamide.

What is the SMILES notation for 4-[4-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]thiophene-2-sulfonamide?

The canonical SMILES for 4-[4-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]thiophene-2-sulfonamide is NS(=O)(=O)c1cc(CCCCOCCCCCCNCC(O)c2ccc(O)c(CO)c2)cs1.

What is the InChIKey of 4-[4-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]thiophene-2-sulfonamide?

The InChIKey is SRGCWSRFRLZBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O6S2/c24-33(29,30)23-13-18(17-32-23)7-3-6-12-31-11-5-2-1-4-10-25-15-22(28)19-8-9-21(27)20(14-19)16-26/h8-9,13-14,17,22,25-28H,1-7,10-12,15-16H2,(H2,24,29,30).

What are the key properties of 4-[4-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]thiophene-2-sulfonamide?

4-[4-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]thiophene-2-sulfonamide has a molecular weight of 500.68 g/mol, XLogP of 2.82, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]thiophene-2-sulfonamide is sourced from PubChem (CID 11283442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).