3-[3-[7-[benzyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]benzenesulfonamide

C32H44N2O6S — CID 69201211

IUPAC3-[3-[7-[benzyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(CCCOCCCCCCCN(Cc2ccccc2)C[C@H](O)c2ccc(O)c(CO)c2)c1
InChIInChI=1S/C32H44N2O6S/c33-41(38,39)30-15-9-13-26(21-30)14-10-20-40-19-8-3-1-2-7-18-34(23-27-11-5-4-6-12-27)24-32(37)28-16-17-31(36)29(22-28)25-35/h4-6,9,11-13,15-17,21-22,32,35-37H,1-3,7-8,10,14,18-20,23-25H2,(H2,33,38,39)/t32-/m0/s1
InChIKeyWIAOEEOYFXHKQE-YTTGMZPUSA-N
MW584.78 g/mol
LogP4.67
Rot. Bonds19

About 3-[3-[7-[benzyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]benzenesulfonamide

3-[3-[7-[benzyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]benzenesulfonamide (PubChem CID 69201211) has the molecular formula C32H44N2O6S and a molecular weight of 584.78 g/mol. Its IUPAC name is 3-[3-[7-[benzyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-[7-[benzyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]benzenesulfonamide
PubChem CID69201211
Molecular FormulaC32H44N2O6S
Molecular Weight584.78 g/mol
Exact Mass584.29
IUPAC Name3-[3-[7-[benzyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(CCCOCCCCCCCN(Cc2ccccc2)C[C@H](O)c2ccc(O)c(CO)c2)c1
InChIInChI=1S/C32H44N2O6S/c33-41(38,39)30-15-9-13-26(21-30)14-10-20-40-19-8-3-1-2-7-18-34(23-27-11-5-4-6-12-27)24-32(37)28-16-17-31(36)29(22-28)25-35/h4-6,9,11-13,15-17,21-22,32,35-37H,1-3,7-8,10,14,18-20,23-25H2,(H2,33,38,39)/t32-/m0/s1
InChIKeyWIAOEEOYFXHKQE-YTTGMZPUSA-N
XLogP4.67
TPSA133.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.78
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[benzyl-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 131974290
3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide
CID 69199795
4-[2-[benzyl-[6-(3-phenylpropoxy)hexyl]amino]-1-hydroxyethyl]-2-(1-hydroxyethyl)phenol
CID 70494971
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
3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide
CID 66846313
2-hydroxy-5-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]benzaldehyde;2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;methane
CID 160694667
acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 69199066
[3-[3-[7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]phenyl]methanesulfonamide
CID 66850294
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-methylbenzenesulfonamide
CID 42625515
2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 160924403
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-propan-2-ylbenzenesulfonamide
CID 42625517
N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide
CID 19862674

Frequently Asked Questions

What is the IUPAC name of 3-[3-[7-[benzyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]benzenesulfonamide?
The IUPAC name of 3-[3-[7-[benzyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]benzenesulfonamide (CID 69201211) is 3-[3-[7-[benzyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]benzenesulfonamide.
What is the SMILES notation for 3-[3-[7-[benzyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]benzenesulfonamide?
The canonical SMILES for 3-[3-[7-[benzyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]benzenesulfonamide is NS(=O)(=O)c1cccc(CCCOCCCCCCCN(Cc2ccccc2)C[C@H](O)c2ccc(O)c(CO)c2)c1.
What is the InChIKey of 3-[3-[7-[benzyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]benzenesulfonamide?
The InChIKey is WIAOEEOYFXHKQE-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H44N2O6S/c33-41(38,39)30-15-9-13-26(21-30)14-10-20-40-19-8-3-1-2-7-18-34(23-27-11-5-4-6-12-27)24-32(37)28-16-17-31(36)29(22-28)25-35/h4-6,9,11-13,15-17,21-22,32,35-37H,1-3,7-8,10,14,18-20,23-25H2,(H2,33,38,39)/t32-/m0/s1.
What are the key properties of 3-[3-[7-[benzyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]benzenesulfonamide?
3-[3-[7-[benzyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]benzenesulfonamide has a molecular weight of 584.78 g/mol, XLogP of 4.67, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[7-[benzyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]benzenesulfonamide is sourced from PubChem (CID 69201211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).