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

C35H48N2O9S — CID 69218783

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

3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide;(E)-3-(4-methoxyphenyl)prop-2-enoic acid (PubChem CID 69218783) has the molecular formula C35H48N2O9S and a molecular weight of 672.84 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-(4-methoxyphenyl)prop-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-(4-methoxyphenyl)prop-2-enoic acid
• PubChem CID: 69218783
• Molecular Formula: C35H48N2O9S
• Molecular Weight: 672.84 g/mol
• Exact Mass: 672.31
• IUPAC Name: 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide;(E)-3-(4-methoxyphenyl)prop-2-enoic acid
• SMILES: COc1ccc(/C=C/C(=O)O)cc1.NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
• InChI: InChI=1S/C25H38N2O6S.C10H10O3/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;1-13-9-5-2-8(3-6-9)4-7-10(11)12/h7,9-12,16-17,25,27-30H,1-6,8,13-15,18-19H2,(H2,26,31,32);2-7H,1H3,(H,11,12)/b;7-4+/t25-;/m0./s1
• InChIKey: PXGKIMUWOAAEJU-ZLQZWZBMSA-N
• XLogP: 4.55
• TPSA: 188.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.84
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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-(4-methoxyphenyl)prop-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-(4-methoxyphenyl)prop-2-enoic acid (CID 69218783) is 3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide;(E)-3-(4-methoxyphenyl)prop-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-(4-methoxyphenyl)prop-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-(4-methoxyphenyl)prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1.NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.

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

The InChIKey is PXGKIMUWOAAEJU-ZLQZWZBMSA-N. The full InChI is InChI=1S/C25H38N2O6S.C10H10O3/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;1-13-9-5-2-8(3-6-9)4-7-10(11)12/h7,9-12,16-17,25,27-30H,1-6,8,13-15,18-19H2,(H2,26,31,32);2-7H,1H3,(H,11,12)/b;7-4+/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-(4-methoxyphenyl)prop-2-enoic acid?

3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide;(E)-3-(4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 672.84 g/mol, XLogP of 4.55, 20 rotatable bonds, 6 hydrogen bond donors, and 9 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-(4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 69218783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).