2-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide

C30H48N2O6S — CID 172758669

About 2-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide

2-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide (PubChem CID 172758669) has the molecular formula C30H48N2O6S and a molecular weight of 564.79 g/mol. Its IUPAC name is 2-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide
• PubChem CID: 172758669
• Molecular Formula: C30H48N2O6S
• Molecular Weight: 564.79 g/mol
• Exact Mass: 564.32
• IUPAC Name: 2-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide
• SMILES: CCCCCc1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c(S(N)(=O)=O)c1
• InChI: InChI=1S/C30H48N2O6S/c1-2-3-6-11-24-13-14-25(30(20-24)39(31,36)37)12-7-10-19-38-18-9-5-4-8-17-32-22-29(35)26-15-16-28(34)27(21-26)23-33/h13-16,20-21,29,32-35H,2-12,17-19,22-23H2,1H3,(H2,31,36,37)/t29-/m0/s1
• InChIKey: LJNNNZQABGTQHU-LJAQVGFWSA-N
• XLogP: 4.49
• TPSA: 142.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.79
LogP ≤ 5	4.49
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 2-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide?

The IUPAC name of 2-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide (CID 172758669) is 2-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide.

What is the SMILES notation for 2-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide?

The canonical SMILES for 2-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide is CCCCCc1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c(S(N)(=O)=O)c1.

What is the InChIKey of 2-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide?

The InChIKey is LJNNNZQABGTQHU-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H48N2O6S/c1-2-3-6-11-24-13-14-25(30(20-24)39(31,36)37)12-7-10-19-38-18-9-5-4-8-17-32-22-29(35)26-15-16-28(34)27(21-26)23-33/h13-16,20-21,29,32-35H,2-12,17-19,22-23H2,1H3,(H2,31,36,37)/t29-/m0/s1.

What are the key properties of 2-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide?

2-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide has a molecular weight of 564.79 g/mol, XLogP of 4.49, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide is sourced from PubChem (CID 172758669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).