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

C25H38N2O6S — CID 69199795

IUPAC3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(CCCCCCOCCCCNC[C@@H](O)c2ccc(O)c(CO)c2)c1
InChIInChI=1S/C25H38N2O6S/c26-34(31,32)23-10-7-9-20(16-23)8-3-1-2-5-14-33-15-6-4-13-27-18-25(30)21-11-12-24(29)22(17-21)19-28/h7,9-12,16-17,25,27-30H,1-6,8,13-15,18-19H2,(H2,26,31,32)/t25-/m1/s1
InChIKeyVLVDEVCGKJEOKJ-RUZDIDTESA-N
MW494.65 g/mol
LogP2.75
Rot. Bonds17

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

3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide (PubChem CID 69199795) has the molecular formula C25H38N2O6S and a molecular weight of 494.65 g/mol. Its IUPAC name is 3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide
PubChem CID69199795
Molecular FormulaC25H38N2O6S
Molecular Weight494.65 g/mol
Exact Mass494.25
IUPAC Name3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(CCCCCCOCCCCNC[C@@H](O)c2ccc(O)c(CO)c2)c1
InChIInChI=1S/C25H38N2O6S/c26-34(31,32)23-10-7-9-20(16-23)8-3-1-2-5-14-33-15-6-4-13-27-18-25(30)21-11-12-24(29)22(17-21)19-28/h7,9-12,16-17,25,27-30H,1-6,8,13-15,18-19H2,(H2,26,31,32)/t25-/m1/s1
InChIKeyVLVDEVCGKJEOKJ-RUZDIDTESA-N
XLogP2.75
TPSA142.11 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide
CID 66846313
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
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-[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
acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-propan-2-ylbenzenesulfonamide
CID 42625516
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-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide?
The IUPAC name of 3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide (CID 69199795) is 3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide.
What is the SMILES notation for 3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide?
The canonical SMILES for 3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide is NS(=O)(=O)c1cccc(CCCCCCOCCCCNC[C@@H](O)c2ccc(O)c(CO)c2)c1.
What is the InChIKey of 3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide?
The InChIKey is VLVDEVCGKJEOKJ-RUZDIDTESA-N. The full InChI is InChI=1S/C25H38N2O6S/c26-34(31,32)23-10-7-9-20(16-23)8-3-1-2-5-14-33-15-6-4-13-27-18-25(30)21-11-12-24(29)22(17-21)19-28/h7,9-12,16-17,25,27-30H,1-6,8,13-15,18-19H2,(H2,26,31,32)/t25-/m1/s1.
What are the key properties of 3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide?
3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide has a molecular weight of 494.65 g/mol, XLogP of 2.75, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide is sourced from PubChem (CID 69199795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).