3-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide

C27H37N3O6S — CID 10075724

IUPAC3-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIInChI=1S/C27H37N3O6S/c28-37(34,35)21-10-7-9-20(18-21)8-3-6-17-36-16-5-2-1-4-15-29-19-25(32)22-11-13-24(31)27-23(22)12-14-26(33)30-27/h7,9-14,18,25,29,31-32H,1-6,8,15-17,19H2,(H,30,33)(H2,28,34,35)/t25-/m0/s1
InChIKeyNGJFBAIXCBGIOJ-VWLOTQADSA-N
MW531.68 g/mol
LogP3.10
Rot. Bonds16

About 3-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide

3-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide (PubChem CID 10075724) has the molecular formula C27H37N3O6S and a molecular weight of 531.68 g/mol. Its IUPAC name is 3-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide
PubChem CID10075724
Molecular FormulaC27H37N3O6S
Molecular Weight531.68 g/mol
Exact Mass531.24
IUPAC Name3-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIInChI=1S/C27H37N3O6S/c28-37(34,35)21-10-7-9-20(18-21)8-3-6-17-36-16-5-2-1-4-15-29-19-25(32)22-11-13-24(31)27-23(22)12-14-26(33)30-27/h7,9-14,18,25,29,31-32H,1-6,8,15-17,19H2,(H,30,33)(H2,28,34,35)/t25-/m0/s1
InChIKeyNGJFBAIXCBGIOJ-VWLOTQADSA-N
XLogP3.10
TPSA154.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide with MolForge

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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-[3-[7-[[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]benzenesulfonamide
CID 10050942
5-[2-[6-[2-[2-(2,6-dichlorophenyl)ethylamino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 67455251
3-[4-[6-[[(1R)-1-hydroxy-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-3-phenylpropan-2-yl]amino]hexoxy]butyl]benzenesulfonamide
CID 91072799
CID 87926552
CID 87926552
1-[3-[[2-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]ethyl-methylamino]methyl]phenyl]pyrimidine-2,4-dione
CID 24764742
8-hydroxy-5-[(1R)-1-hydroxy-2-(2-phenylethylamino)ethyl]-1H-quinolin-2-one
CID 140957131
N-[3-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]benzamide
CID 155543518
5-[2-(decylamino)-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 91244472
[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid
CID 90239594
[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl-phenylcarbamic acid
CID 118364097
[2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-(3-sulfamoylphenyl)propoxy]heptylamino]ethyl]phenyl]methyl 4-phenylbenzoate
CID 69200606

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide?
The IUPAC name of 3-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide (CID 10075724) is 3-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide?
The canonical SMILES for 3-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide is NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1.
What is the InChIKey of 3-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide?
The InChIKey is NGJFBAIXCBGIOJ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H37N3O6S/c28-37(34,35)21-10-7-9-20(18-21)8-3-6-17-36-16-5-2-1-4-15-29-19-25(32)22-11-13-24(31)27-23(22)12-14-26(33)30-27/h7,9-14,18,25,29,31-32H,1-6,8,15-17,19H2,(H,30,33)(H2,28,34,35)/t25-/m0/s1.
What are the key properties of 3-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide?
3-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide has a molecular weight of 531.68 g/mol, XLogP of 3.10, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide is sourced from PubChem (CID 10075724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).