N-[2-hydroxy-5-[1-hydroxy-2-[6-(6-quinolin-2-ylhexoxy)hexylamino]ethyl]phenyl]methanesulfonamide

C30H43N3O5S — CID 22161748

About N-[2-hydroxy-5-[1-hydroxy-2-[6-(6-quinolin-2-ylhexoxy)hexylamino]ethyl]phenyl]methanesulfonamide

N-[2-hydroxy-5-[1-hydroxy-2-[6-(6-quinolin-2-ylhexoxy)hexylamino]ethyl]phenyl]methanesulfonamide (PubChem CID 22161748) has the molecular formula C30H43N3O5S and a molecular weight of 557.76 g/mol. Its IUPAC name is N-[2-hydroxy-5-[1-hydroxy-2-[6-(6-quinolin-2-ylhexoxy)hexylamino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-hydroxy-5-[1-hydroxy-2-[6-(6-quinolin-2-ylhexoxy)hexylamino]ethyl]phenyl]methanesulfonamide
• PubChem CID: 22161748
• Molecular Formula: C30H43N3O5S
• Molecular Weight: 557.76 g/mol
• Exact Mass: 557.29
• IUPAC Name: N-[2-hydroxy-5-[1-hydroxy-2-[6-(6-quinolin-2-ylhexoxy)hexylamino]ethyl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1cc(C(O)CNCCCCCCOCCCCCCc2ccc3ccccc3n2)ccc1O
• InChI: InChI=1S/C30H43N3O5S/c1-39(36,37)33-28-22-25(16-18-29(28)34)30(35)23-31-19-9-3-5-11-21-38-20-10-4-2-6-13-26-17-15-24-12-7-8-14-27(24)32-26/h7-8,12,14-18,22,30-31,33-35H,2-6,9-11,13,19-21,23H2,1H3
• InChIKey: RSRGHOZUKCDLCA-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 120.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.76
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[6-(6-quinolin-2-ylhexoxy)hexylamino]ethyl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[6-(6-quinolin-2-ylhexoxy)hexylamino]ethyl]phenyl]methanesulfonamide (CID 22161748) is N-[2-hydroxy-5-[1-hydroxy-2-[6-(6-quinolin-2-ylhexoxy)hexylamino]ethyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-hydroxy-5-[1-hydroxy-2-[6-(6-quinolin-2-ylhexoxy)hexylamino]ethyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-hydroxy-5-[1-hydroxy-2-[6-(6-quinolin-2-ylhexoxy)hexylamino]ethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(C(O)CNCCCCCCOCCCCCCc2ccc3ccccc3n2)ccc1O.

What is the InChIKey of N-[2-hydroxy-5-[1-hydroxy-2-[6-(6-quinolin-2-ylhexoxy)hexylamino]ethyl]phenyl]methanesulfonamide?

The InChIKey is RSRGHOZUKCDLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O5S/c1-39(36,37)33-28-22-25(16-18-29(28)34)30(35)23-31-19-9-3-5-11-21-38-20-10-4-2-6-13-26-17-15-24-12-7-8-14-27(24)32-26/h7-8,12,14-18,22,30-31,33-35H,2-6,9-11,13,19-21,23H2,1H3.

What are the key properties of N-[2-hydroxy-5-[1-hydroxy-2-[6-(6-quinolin-2-ylhexoxy)hexylamino]ethyl]phenyl]methanesulfonamide?

N-[2-hydroxy-5-[1-hydroxy-2-[6-(6-quinolin-2-ylhexoxy)hexylamino]ethyl]phenyl]methanesulfonamide has a molecular weight of 557.76 g/mol, XLogP of 5.32, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-hydroxy-5-[1-hydroxy-2-[6-(6-quinolin-2-ylhexoxy)hexylamino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 22161748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).