3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide;(E)-3-phenylprop-2-enoic acid

C34H46N2O8S — CID 42611263

About 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide;(E)-3-phenylprop-2-enoic acid

3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide;(E)-3-phenylprop-2-enoic acid (PubChem CID 42611263) has the molecular formula C34H46N2O8S and a molecular weight of 642.82 g/mol. Its IUPAC name is 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide;(E)-3-phenylprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide;(E)-3-phenylprop-2-enoic acid
• PubChem CID: 42611263
• Molecular Formula: C34H46N2O8S
• Molecular Weight: 642.82 g/mol
• Exact Mass: 642.30
• IUPAC Name: 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide;(E)-3-phenylprop-2-enoic acid
• SMILES: NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.O=C(O)/C=C/c1ccccc1
• InChI: InChI=1S/C25H38N2O6S.C9H8O2/c26-34(31,32)23-10-7-9-20(16-23)8-3-6-15-33-14-5-2-1-4-13-27-18-25(30)21-11-12-24(29)22(17-21)19-28;10-9(11)7-6-8-4-2-1-3-5-8/h7,9-12,16-17,25,27-30H,1-6,8,13-15,18-19H2,(H2,26,31,32);1-7H,(H,10,11)/b;7-6+/t25-;/m0./s1
• InChIKey: YAZYYGDPISTBAK-DTHFRSEHSA-N
• XLogP: 4.54
• TPSA: 179.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.82
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide;(E)-3-phenylprop-2-enoic acid?

The IUPAC name of 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide;(E)-3-phenylprop-2-enoic acid (CID 42611263) is 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide;(E)-3-phenylprop-2-enoic acid.

What is the SMILES notation for 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide;(E)-3-phenylprop-2-enoic acid?

The canonical SMILES for 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide;(E)-3-phenylprop-2-enoic acid is NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.O=C(O)/C=C/c1ccccc1.

What is the InChIKey of 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide;(E)-3-phenylprop-2-enoic acid?

The InChIKey is YAZYYGDPISTBAK-DTHFRSEHSA-N. The full InChI is InChI=1S/C25H38N2O6S.C9H8O2/c26-34(31,32)23-10-7-9-20(16-23)8-3-6-15-33-14-5-2-1-4-13-27-18-25(30)21-11-12-24(29)22(17-21)19-28;10-9(11)7-6-8-4-2-1-3-5-8/h7,9-12,16-17,25,27-30H,1-6,8,13-15,18-19H2,(H2,26,31,32);1-7H,(H,10,11)/b;7-6+/t25-;/m0./s1.

What are the key properties of 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide;(E)-3-phenylprop-2-enoic acid?

3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide;(E)-3-phenylprop-2-enoic acid has a molecular weight of 642.82 g/mol, XLogP of 4.54, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide;(E)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 42611263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).