[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide

C27H34N2O7S — CID 154483819

About [3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide

[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide (PubChem CID 154483819) has the molecular formula C27H34N2O7S and a molecular weight of 530.64 g/mol. Its IUPAC name is [3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: [3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide
• PubChem CID: 154483819
• Molecular Formula: C27H34N2O7S
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.21
• IUPAC Name: [3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide
• SMILES: NS(=O)(=O)Cc1cccc(COCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)c1
• InChI: InChI=1S/C27H34N2O7S/c28-37(33,34)19-22-3-1-2-21(14-22)18-35-12-13-36-25-7-4-20(5-8-25)10-11-29-16-27(32)23-6-9-26(31)24(15-23)17-30/h1-9,14-15,27,29-32H,10-13,16-19H2,(H2,28,33,34)/t27-/m0/s1
• InChIKey: FTCYNIPDJRPXEX-MHZLTWQESA-N
• XLogP: 2.13
• TPSA: 151.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide?

The IUPAC name of [3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide (CID 154483819) is [3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide.

What is the SMILES notation for [3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide?

The canonical SMILES for [3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide is NS(=O)(=O)Cc1cccc(COCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)c1.

What is the InChIKey of [3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide?

The InChIKey is FTCYNIPDJRPXEX-MHZLTWQESA-N. The full InChI is InChI=1S/C27H34N2O7S/c28-37(33,34)19-22-3-1-2-21(14-22)18-35-12-13-36-25-7-4-20(5-8-25)10-11-29-16-27(32)23-6-9-26(31)24(15-23)17-30/h1-9,14-15,27,29-32H,10-13,16-19H2,(H2,28,33,34)/t27-/m0/s1.

What are the key properties of [3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide?

[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide has a molecular weight of 530.64 g/mol, XLogP of 2.13, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 154483819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).