N-[3-[4-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]butyl]phenyl]methanesulfonamide

C25H38N2O6S — CID 66845356

About N-[3-[4-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]butyl]phenyl]methanesulfonamide

N-[3-[4-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]butyl]phenyl]methanesulfonamide (PubChem CID 66845356) has the molecular formula C25H38N2O6S and a molecular weight of 494.65 g/mol. Its IUPAC name is N-[3-[4-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]butyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]butyl]phenyl]methanesulfonamide
• PubChem CID: 66845356
• Molecular Formula: C25H38N2O6S
• Molecular Weight: 494.65 g/mol
• Exact Mass: 494.25
• IUPAC Name: N-[3-[4-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]butyl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1cccc(CCCCOCCCCCNC[C@@H](O)c2ccc(O)c(CO)c2)c1
• InChI: InChI=1S/C25H38N2O6S/c1-34(31,32)27-23-10-7-9-20(16-23)8-3-6-15-33-14-5-2-4-13-26-18-25(30)21-11-12-24(29)22(17-21)19-28/h7,9-12,16-17,25-30H,2-6,8,13-15,18-19H2,1H3/t25-/m1/s1
• InChIKey: LBMQMOUBLJDNKW-RUZDIDTESA-N
• XLogP: 3.09
• TPSA: 128.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.65
LogP ≤ 5	3.09
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 N-[3-[4-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]butyl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[4-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]butyl]phenyl]methanesulfonamide (CID 66845356) is N-[3-[4-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]butyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[4-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]butyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[4-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]butyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(CCCCOCCCCCNC[C@@H](O)c2ccc(O)c(CO)c2)c1.

What is the InChIKey of N-[3-[4-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]butyl]phenyl]methanesulfonamide?

The InChIKey is LBMQMOUBLJDNKW-RUZDIDTESA-N. The full InChI is InChI=1S/C25H38N2O6S/c1-34(31,32)27-23-10-7-9-20(16-23)8-3-6-15-33-14-5-2-4-13-26-18-25(30)21-11-12-24(29)22(17-21)19-28/h7,9-12,16-17,25-30H,2-6,8,13-15,18-19H2,1H3/t25-/m1/s1.

What are the key properties of N-[3-[4-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]butyl]phenyl]methanesulfonamide?

N-[3-[4-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]butyl]phenyl]methanesulfonamide has a molecular weight of 494.65 g/mol, XLogP of 3.09, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]butyl]phenyl]methanesulfonamide is sourced from PubChem (CID 66845356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).