[3-[3-[7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]phenyl]methanesulfonamide

C26H40N2O6S — CID 66850294

About [3-[3-[7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]phenyl]methanesulfonamide

[3-[3-[7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]phenyl]methanesulfonamide (PubChem CID 66850294) has the molecular formula C26H40N2O6S and a molecular weight of 508.68 g/mol. Its IUPAC name is [3-[3-[7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: [3-[3-[7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]phenyl]methanesulfonamide
• PubChem CID: 66850294
• Molecular Formula: C26H40N2O6S
• Molecular Weight: 508.68 g/mol
• Exact Mass: 508.26
• IUPAC Name: [3-[3-[7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]phenyl]methanesulfonamide
• SMILES: NS(=O)(=O)Cc1cccc(CCCOCCCCCCCNCC(O)c2ccc(O)c(CO)c2)c1
• InChI: InChI=1S/C26H40N2O6S/c27-35(32,33)20-22-9-6-8-21(16-22)10-7-15-34-14-5-3-1-2-4-13-28-18-26(31)23-11-12-25(30)24(17-23)19-29/h6,8-9,11-12,16-17,26,28-31H,1-5,7,10,13-15,18-20H2,(H2,27,32,33)
• InChIKey: PSUGPXGHEMJDRM-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 142.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-[7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]phenyl]methanesulfonamide?

The IUPAC name of [3-[3-[7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]phenyl]methanesulfonamide (CID 66850294) is [3-[3-[7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]phenyl]methanesulfonamide.

What is the SMILES notation for [3-[3-[7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]phenyl]methanesulfonamide?

The canonical SMILES for [3-[3-[7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]phenyl]methanesulfonamide is NS(=O)(=O)Cc1cccc(CCCOCCCCCCCNCC(O)c2ccc(O)c(CO)c2)c1.

What is the InChIKey of [3-[3-[7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]phenyl]methanesulfonamide?

The InChIKey is PSUGPXGHEMJDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O6S/c27-35(32,33)20-22-9-6-8-21(16-22)10-7-15-34-14-5-3-1-2-4-13-28-18-26(31)23-11-12-25(30)24(17-23)19-29/h6,8-9,11-12,16-17,26,28-31H,1-5,7,10,13-15,18-20H2,(H2,27,32,33).

What are the key properties of [3-[3-[7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]phenyl]methanesulfonamide?

[3-[3-[7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]phenyl]methanesulfonamide has a molecular weight of 508.68 g/mol, XLogP of 2.90, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]phenyl]methanesulfonamide is sourced from PubChem (CID 66850294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).