3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide

C24H36N2O7S — CID 66846313

IUPAC3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(COCCOCCCCCCNC[C@@H](O)c2ccc(O)c(CO)c2)c1
InChIInChI=1S/C24H36N2O7S/c25-34(30,31)22-7-5-6-19(14-22)18-33-13-12-32-11-4-2-1-3-10-26-16-24(29)20-8-9-23(28)21(15-20)17-27/h5-9,14-15,24,26-29H,1-4,10-13,16-18H2,(H2,25,30,31)/t24-/m1/s1
InChIKeyDAXMEJMNFJTTSO-XMMPIXPASA-N
MW496.63 g/mol
LogP1.95
Rot. Bonds17

About 3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide

3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide (PubChem CID 66846313) has the molecular formula C24H36N2O7S and a molecular weight of 496.63 g/mol. Its IUPAC name is 3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide
PubChem CID66846313
Molecular FormulaC24H36N2O7S
Molecular Weight496.63 g/mol
Exact Mass496.22
IUPAC Name3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(COCCOCCCCCCNC[C@@H](O)c2ccc(O)c(CO)c2)c1
InChIInChI=1S/C24H36N2O7S/c25-34(30,31)22-7-5-6-19(14-22)18-33-13-12-32-11-4-2-1-3-10-26-16-24(29)20-8-9-23(28)21(15-20)17-27/h5-9,14-15,24,26-29H,1-4,10-13,16-18H2,(H2,25,30,31)/t24-/m1/s1
InChIKeyDAXMEJMNFJTTSO-XMMPIXPASA-N
XLogP1.95
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide
CID 69199795
4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol
CID 66845001
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-methylbenzenesulfonamide
CID 42625515
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-propan-2-ylbenzenesulfonamide
CID 42625517
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-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylbenzenesulfonamide
CID 69199070
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-pentylbenzenesulfonamide
CID 69200109
[3-[3-[7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]phenyl]methanesulfonamide
CID 66850294
4-[(1R)-2-[6-[5-(3-cyclopentylsulfonylphenyl)pentoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 10482961
N-[2-(2-hydroxyethoxy)ethyl]-3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide
CID 69198435
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-[[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]benzenesulfonamide
CID 10050942

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide?
The IUPAC name of 3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide (CID 66846313) is 3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide.
What is the SMILES notation for 3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide?
The canonical SMILES for 3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide is NS(=O)(=O)c1cccc(COCCOCCCCCCNC[C@@H](O)c2ccc(O)c(CO)c2)c1.
What is the InChIKey of 3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide?
The InChIKey is DAXMEJMNFJTTSO-XMMPIXPASA-N. The full InChI is InChI=1S/C24H36N2O7S/c25-34(30,31)22-7-5-6-19(14-22)18-33-13-12-32-11-4-2-1-3-10-26-16-24(29)20-8-9-23(28)21(15-20)17-27/h5-9,14-15,24,26-29H,1-4,10-13,16-18H2,(H2,25,30,31)/t24-/m1/s1.
What are the key properties of 3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide?
3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide has a molecular weight of 496.63 g/mol, XLogP of 1.95, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide is sourced from PubChem (CID 66846313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).