5-[2-[2-(5-phenylsulfanylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylsulfanylbenzene

C26H40N2O3S4 — CID 21128197

IUPAC5-[2-[2-(5-phenylsulfanylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylsulfanylbenzene
SMILESO=S(=O)(OCCNCCCCCSc1ccccc1)SCCNCCCCCSc1ccccc1
InChIInChI=1S/C26H40N2O3S4/c29-35(30,31-21-19-27-17-9-3-11-22-32-25-13-5-1-6-14-25)34-24-20-28-18-10-4-12-23-33-26-15-7-2-8-16-26/h1-2,5-8,13-16,27-28H,3-4,9-12,17-24H2
InChIKeyWGRJMVJKRVKDIO-UHFFFAOYSA-N
MW556.89 g/mol
LogP6.09
Rot. Bonds22

About 5-[2-[2-(5-phenylsulfanylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylsulfanylbenzene

5-[2-[2-(5-phenylsulfanylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylsulfanylbenzene (PubChem CID 21128197) has the molecular formula C26H40N2O3S4 and a molecular weight of 556.89 g/mol. Its IUPAC name is 5-[2-[2-(5-phenylsulfanylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylsulfanylbenzene.

Molecular Properties

Compound Name5-[2-[2-(5-phenylsulfanylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylsulfanylbenzene
PubChem CID21128197
Molecular FormulaC26H40N2O3S4
Molecular Weight556.89 g/mol
Exact Mass556.19
IUPAC Name5-[2-[2-(5-phenylsulfanylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylsulfanylbenzene
SMILESO=S(=O)(OCCNCCCCCSc1ccccc1)SCCNCCCCCSc1ccccc1
InChIInChI=1S/C26H40N2O3S4/c29-35(30,31-21-19-27-17-9-3-11-22-32-25-13-5-1-6-14-25)34-24-20-28-18-10-4-12-23-33-26-15-7-2-8-16-26/h1-2,5-8,13-16,27-28H,3-4,9-12,17-24H2
InChIKeyWGRJMVJKRVKDIO-UHFFFAOYSA-N
XLogP6.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.89
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(3-phenoxypropylamino)ethylsulfanylsulfonyloxy]ethylamino]propoxybenzene
CID 21119902
1-methyl-2-[6-[2-[2-[6-(2-methylphenoxy)hexylamino]ethylsulfanylsulfonyloxy]ethylamino]hexoxy]benzene
CID 21128115
[2-[2-[2-(2-benzhydryloxyethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethoxy-phenylmethyl]benzene
CID 21128167
1-methyl-2-[3-[2-[2-[3-(2-methylphenoxy)propylamino]ethylsulfanylsulfonyloxy]ethylamino]propoxy]benzene
CID 21128193
1-nitro-4-[4-[2-[2-[4-(4-nitrophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene
CID 21128112
4-bromo-N-(2-phenylsulfanylethyl)butan-1-amine
CID 106844751
4-(2-sulfosulfanylethylamino)butoxybenzene
CID 119088270
N'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride
CID 45261767
2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
CID 6431756
2-methoxy-N-(2-phenylsulfanylethyl)ethanamine
CID 60721151
N-(2-bromoethyl)-3-phenylsulfanylpropan-1-amine
CID 91622723
1-ethyl-4-[4-[2-[2-[4-(4-ethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane
CID 21128132

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(5-phenylsulfanylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylsulfanylbenzene?
The IUPAC name of 5-[2-[2-(5-phenylsulfanylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylsulfanylbenzene (CID 21128197) is 5-[2-[2-(5-phenylsulfanylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylsulfanylbenzene.
What is the SMILES notation for 5-[2-[2-(5-phenylsulfanylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylsulfanylbenzene?
The canonical SMILES for 5-[2-[2-(5-phenylsulfanylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylsulfanylbenzene is O=S(=O)(OCCNCCCCCSc1ccccc1)SCCNCCCCCSc1ccccc1.
What is the InChIKey of 5-[2-[2-(5-phenylsulfanylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylsulfanylbenzene?
The InChIKey is WGRJMVJKRVKDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O3S4/c29-35(30,31-21-19-27-17-9-3-11-22-32-25-13-5-1-6-14-25)34-24-20-28-18-10-4-12-23-33-26-15-7-2-8-16-26/h1-2,5-8,13-16,27-28H,3-4,9-12,17-24H2.
What are the key properties of 5-[2-[2-(5-phenylsulfanylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylsulfanylbenzene?
5-[2-[2-(5-phenylsulfanylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylsulfanylbenzene has a molecular weight of 556.89 g/mol, XLogP of 6.09, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(5-phenylsulfanylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylsulfanylbenzene is sourced from PubChem (CID 21128197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).