4-[(1R)-2-[6-[5-(3-cyclopentylsulfonylphenyl)pentoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

C31H47NO6S — CID 10482961

IUPAC4-[(1R)-2-[6-[5-(3-cyclopentylsulfonylphenyl)pentoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESO=S(=O)(c1cccc(CCCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)C1CCCC1
InChIInChI=1S/C31H47NO6S/c33-24-27-22-26(16-17-30(27)34)31(35)23-32-18-7-1-2-8-19-38-20-9-3-4-11-25-12-10-15-29(21-25)39(36,37)28-13-5-6-14-28/h10,12,15-17,21-22,28,31-35H,1-9,11,13-14,18-20,23-24H2/t31-/m0/s1
InChIKeyDXDPRGIAAPVRTR-HKBQPEDESA-N
MW561.79 g/mol
LogP5.21
Rot. Bonds19

About 4-[(1R)-2-[6-[5-(3-cyclopentylsulfonylphenyl)pentoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

4-[(1R)-2-[6-[5-(3-cyclopentylsulfonylphenyl)pentoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (PubChem CID 10482961) has the molecular formula C31H47NO6S and a molecular weight of 561.79 g/mol. Its IUPAC name is 4-[(1R)-2-[6-[5-(3-cyclopentylsulfonylphenyl)pentoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[(1R)-2-[6-[5-(3-cyclopentylsulfonylphenyl)pentoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
PubChem CID10482961
Molecular FormulaC31H47NO6S
Molecular Weight561.79 g/mol
Exact Mass561.31
IUPAC Name4-[(1R)-2-[6-[5-(3-cyclopentylsulfonylphenyl)pentoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESO=S(=O)(c1cccc(CCCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)C1CCCC1
InChIInChI=1S/C31H47NO6S/c33-24-27-22-26(16-17-30(27)34)31(35)23-32-18-7-1-2-8-19-38-20-9-3-4-11-25-12-10-15-29(21-25)39(36,37)28-13-5-6-14-28/h10,12,15-17,21-22,28,31-35H,1-9,11,13-14,18-20,23-24H2/t31-/m0/s1
InChIKeyDXDPRGIAAPVRTR-HKBQPEDESA-N
XLogP5.21
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.79
LogP ≤ 55.21
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

3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide
CID 69199795
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]-N-methylbenzenesulfonamide
CID 42625515
acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-propan-2-ylbenzenesulfonamide
CID 42625516
N-[2-(2-hydroxyethoxy)ethyl]-3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide
CID 69198435
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide
CID 69198760
3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide
CID 66846313
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
[3-[3-[7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]phenyl]methanesulfonamide
CID 66850294
N-[3-[4-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]butyl]phenyl]methanesulfonamide
CID 66845356
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-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 69196966

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-[6-[5-(3-cyclopentylsulfonylphenyl)pentoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[(1R)-2-[6-[5-(3-cyclopentylsulfonylphenyl)pentoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (CID 10482961) is 4-[(1R)-2-[6-[5-(3-cyclopentylsulfonylphenyl)pentoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[(1R)-2-[6-[5-(3-cyclopentylsulfonylphenyl)pentoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[(1R)-2-[6-[5-(3-cyclopentylsulfonylphenyl)pentoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is O=S(=O)(c1cccc(CCCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)C1CCCC1.
What is the InChIKey of 4-[(1R)-2-[6-[5-(3-cyclopentylsulfonylphenyl)pentoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The InChIKey is DXDPRGIAAPVRTR-HKBQPEDESA-N. The full InChI is InChI=1S/C31H47NO6S/c33-24-27-22-26(16-17-30(27)34)31(35)23-32-18-7-1-2-8-19-38-20-9-3-4-11-25-12-10-15-29(21-25)39(36,37)28-13-5-6-14-28/h10,12,15-17,21-22,28,31-35H,1-9,11,13-14,18-20,23-24H2/t31-/m0/s1.
What are the key properties of 4-[(1R)-2-[6-[5-(3-cyclopentylsulfonylphenyl)pentoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
4-[(1R)-2-[6-[5-(3-cyclopentylsulfonylphenyl)pentoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol has a molecular weight of 561.79 g/mol, XLogP of 5.21, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-[6-[5-(3-cyclopentylsulfonylphenyl)pentoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 10482961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).