3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide

C31H49N3O7S — CID 69196966

About 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide

3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide (PubChem CID 69196966) has the molecular formula C31H49N3O7S and a molecular weight of 607.81 g/mol. Its IUPAC name is 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
• PubChem CID: 69196966
• Molecular Formula: C31H49N3O7S
• Molecular Weight: 607.81 g/mol
• Exact Mass: 607.33
• IUPAC Name: 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
• SMILES: O=S(=O)(NCCN1CCOCC1)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
• InChI: InChI=1S/C31H49N3O7S/c35-25-28-23-27(11-12-30(28)36)31(37)24-32-13-4-1-2-5-18-40-19-6-3-8-26-9-7-10-29(22-26)42(38,39)33-14-15-34-16-20-41-21-17-34/h7,9-12,22-23,31-33,35-37H,1-6,8,13-21,24-25H2/t31-/m0/s1
• InChIKey: CNKXDFGIIGWJQV-HKBQPEDESA-N
• XLogP: 2.72
• TPSA: 140.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.81
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide?

The IUPAC name of 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide (CID 69196966) is 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide.

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

The canonical SMILES for 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide is O=S(=O)(NCCN1CCOCC1)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.

What is the InChIKey of 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide?

The InChIKey is CNKXDFGIIGWJQV-HKBQPEDESA-N. The full InChI is InChI=1S/C31H49N3O7S/c35-25-28-23-27(11-12-30(28)36)31(37)24-32-13-4-1-2-5-18-40-19-6-3-8-26-9-7-10-29(22-26)42(38,39)33-14-15-34-16-20-41-21-17-34/h7,9-12,22-23,31-33,35-37H,1-6,8,13-21,24-25H2/t31-/m0/s1.

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

3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide has a molecular weight of 607.81 g/mol, XLogP of 2.72, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide is sourced from PubChem (CID 69196966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).