N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide

C26H32N2O6S — CID 72981161

About N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide

N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide (PubChem CID 72981161) has the molecular formula C26H32N2O6S and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
• PubChem CID: 72981161
• Molecular Formula: C26H32N2O6S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.20
• IUPAC Name: N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1cc(C(O)CNCCc2ccc(OCCOCc3ccccc3)cc2)ccc1O
• InChI: InChI=1S/C26H32N2O6S/c1-35(31,32)28-24-17-22(9-12-25(24)29)26(30)18-27-14-13-20-7-10-23(11-8-20)34-16-15-33-19-21-5-3-2-4-6-21/h2-12,17,26-30H,13-16,18-19H2,1H3
• InChIKey: BVWGFLBWNSWVPH-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	3.22
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-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide (CID 72981161) is N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(C(O)CNCCc2ccc(OCCOCc3ccccc3)cc2)ccc1O.

What is the InChIKey of N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide?

The InChIKey is BVWGFLBWNSWVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6S/c1-35(31,32)28-24-17-22(9-12-25(24)29)26(30)18-27-14-13-20-7-10-23(11-8-20)34-16-15-33-19-21-5-3-2-4-6-21/h2-12,17,26-30H,13-16,18-19H2,1H3.

What are the key properties of N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide?

N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide has a molecular weight of 500.62 g/mol, XLogP of 3.22, 14 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-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 72981161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).