N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-[3-(2-hydroxyethoxy)phenyl]-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide

C26H32N2O6S — CID 10163979

About N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-[3-(2-hydroxyethoxy)phenyl]-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide

N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-[3-(2-hydroxyethoxy)phenyl]-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide (PubChem CID 10163979) has the molecular formula C26H32N2O6S and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-[3-(2-hydroxyethoxy)phenyl]-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-[3-(2-hydroxyethoxy)phenyl]-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide
• PubChem CID: 10163979
• Molecular Formula: C26H32N2O6S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.20
• IUPAC Name: N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-[3-(2-hydroxyethoxy)phenyl]-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1cc(C[C@H](O)CNC(Cc2ccccc2)c2cccc(OCCO)c2)ccc1O
• InChI: InChI=1S/C26H32N2O6S/c1-35(32,33)28-25-16-20(10-11-26(25)31)14-22(30)18-27-24(15-19-6-3-2-4-7-19)21-8-5-9-23(17-21)34-13-12-29/h2-11,16-17,22,24,27-31H,12-15,18H2,1H3/t22-,24?/m0/s1
• InChIKey: LVXVXUSAGPCAAV-OWJIYDKWSA-N
• XLogP: 2.61
• TPSA: 128.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-[3-(2-hydroxyethoxy)phenyl]-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-[3-(2-hydroxyethoxy)phenyl]-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide (CID 10163979) is N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-[3-(2-hydroxyethoxy)phenyl]-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-[3-(2-hydroxyethoxy)phenyl]-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-[3-(2-hydroxyethoxy)phenyl]-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(C[C@H](O)CNC(Cc2ccccc2)c2cccc(OCCO)c2)ccc1O.

What is the InChIKey of N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-[3-(2-hydroxyethoxy)phenyl]-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide?

The InChIKey is LVXVXUSAGPCAAV-OWJIYDKWSA-N. The full InChI is InChI=1S/C26H32N2O6S/c1-35(32,33)28-25-16-20(10-11-26(25)31)14-22(30)18-27-24(15-19-6-3-2-4-7-19)21-8-5-9-23(17-21)34-13-12-29/h2-11,16-17,22,24,27-31H,12-15,18H2,1H3/t22-,24?/m0/s1.

What are the key properties of N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-[3-(2-hydroxyethoxy)phenyl]-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide?

N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-[3-(2-hydroxyethoxy)phenyl]-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide has a molecular weight of 500.62 g/mol, XLogP of 2.61, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-[3-(2-hydroxyethoxy)phenyl]-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide is sourced from PubChem (CID 10163979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).