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

C26H40N2O6S — CID 69199070

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

3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylbenzenesulfonamide (PubChem CID 69199070) has the molecular formula C26H40N2O6S and a molecular weight of 508.68 g/mol. Its IUPAC name is 3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylbenzenesulfonamide
• PubChem CID: 69199070
• Molecular Formula: C26H40N2O6S
• Molecular Weight: 508.68 g/mol
• Exact Mass: 508.26
• IUPAC Name: 3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylbenzenesulfonamide
• SMILES: Cc1cc(CCCCOCCCCCCNC[C@@H](O)c2ccc(O)c(CO)c2)cc(S(N)(=O)=O)c1
• InChI: InChI=1S/C26H40N2O6S/c1-20-14-21(16-24(15-20)35(27,32)33)8-4-7-13-34-12-6-3-2-5-11-28-18-26(31)22-9-10-25(30)23(17-22)19-29/h9-10,14-17,26,28-31H,2-8,11-13,18-19H2,1H3,(H2,27,32,33)/t26-/m1/s1
• InChIKey: QNSQIZWYGZHKCP-AREMUKBSSA-N
• XLogP: 3.06
• TPSA: 142.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	3.06
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-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylbenzenesulfonamide?

The IUPAC name of 3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylbenzenesulfonamide (CID 69199070) is 3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylbenzenesulfonamide.

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

The canonical SMILES for 3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylbenzenesulfonamide is Cc1cc(CCCCOCCCCCCNC[C@@H](O)c2ccc(O)c(CO)c2)cc(S(N)(=O)=O)c1.

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

The InChIKey is QNSQIZWYGZHKCP-AREMUKBSSA-N. The full InChI is InChI=1S/C26H40N2O6S/c1-20-14-21(16-24(15-20)35(27,32)33)8-4-7-13-34-12-6-3-2-5-11-28-18-26(31)22-9-10-25(30)23(17-22)19-29/h9-10,14-17,26,28-31H,2-8,11-13,18-19H2,1H3,(H2,27,32,33)/t26-/m1/s1.

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

3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylbenzenesulfonamide has a molecular weight of 508.68 g/mol, XLogP of 3.06, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylbenzenesulfonamide is sourced from PubChem (CID 69199070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).