1-chloro-4-[4-[2-[2-[4-(4-chlorophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene

C24H34Cl2N2O5S2 — CID 21128191

IUPAC1-chloro-4-[4-[2-[2-[4-(4-chlorophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene
SMILESO=S(=O)(OCCNCCCCOc1ccc(Cl)cc1)SCCNCCCCOc1ccc(Cl)cc1
InChIInChI=1S/C24H34Cl2N2O5S2/c25-21-5-9-23(10-6-21)31-17-3-1-13-27-15-19-33-35(29,30)34-20-16-28-14-2-4-18-32-24-11-7-22(26)8-12-24/h5-12,27-28H,1-4,13-20H2
InChIKeyBXSUSNOTRKNVDP-UHFFFAOYSA-N
MW565.59 g/mol
LogP5.19
Rot. Bonds20

About 1-chloro-4-[4-[2-[2-[4-(4-chlorophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene

1-chloro-4-[4-[2-[2-[4-(4-chlorophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene (PubChem CID 21128191) has the molecular formula C24H34Cl2N2O5S2 and a molecular weight of 565.59 g/mol. Its IUPAC name is 1-chloro-4-[4-[2-[2-[4-(4-chlorophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene.

Molecular Properties

Compound Name1-chloro-4-[4-[2-[2-[4-(4-chlorophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene
PubChem CID21128191
Molecular FormulaC24H34Cl2N2O5S2
Molecular Weight565.59 g/mol
Exact Mass564.13
IUPAC Name1-chloro-4-[4-[2-[2-[4-(4-chlorophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene
SMILESO=S(=O)(OCCNCCCCOc1ccc(Cl)cc1)SCCNCCCCOc1ccc(Cl)cc1
InChIInChI=1S/C24H34Cl2N2O5S2/c25-21-5-9-23(10-6-21)31-17-3-1-13-27-15-19-33-35(29,30)34-20-16-28-14-2-4-18-32-24-11-7-22(26)8-12-24/h5-12,27-28H,1-4,13-20H2
InChIKeyBXSUSNOTRKNVDP-UHFFFAOYSA-N
XLogP5.19
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.59
LogP ≤ 55.19
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

1-nitro-4-[4-[2-[2-[4-(4-nitrophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene
CID 21128112
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
5-[2-[2-(5-phenylsulfanylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylsulfanylbenzene
CID 21128197
4-(2-sulfosulfanylethylamino)butoxybenzene
CID 119088270
1-methyl-2-[3-[2-[2-[3-(2-methylphenoxy)propylamino]ethylsulfanylsulfonyloxy]ethylamino]propoxy]benzene
CID 21128193
N-[4-(4-chlorophenoxy)butyl]-3-methylbutan-1-amine
CID 82104298
5-(4-chlorophenoxy)-N-propylpentan-1-amine
CID 62454599
3-(4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 60683339
5-(4-chlorophenoxy)-N-methylpentan-1-amine
CID 62454431
[2-[2-[2-(2-benzhydryloxyethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethoxy-phenylmethyl]benzene
CID 21128167
4-(4-chlorophenoxy)-N-(2-phenylethyl)butan-1-amine;oxalic acid
CID 2935831

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[4-[2-[2-[4-(4-chlorophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene?
The IUPAC name of 1-chloro-4-[4-[2-[2-[4-(4-chlorophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene (CID 21128191) is 1-chloro-4-[4-[2-[2-[4-(4-chlorophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene.
What is the SMILES notation for 1-chloro-4-[4-[2-[2-[4-(4-chlorophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene?
The canonical SMILES for 1-chloro-4-[4-[2-[2-[4-(4-chlorophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene is O=S(=O)(OCCNCCCCOc1ccc(Cl)cc1)SCCNCCCCOc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[4-[2-[2-[4-(4-chlorophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene?
The InChIKey is BXSUSNOTRKNVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34Cl2N2O5S2/c25-21-5-9-23(10-6-21)31-17-3-1-13-27-15-19-33-35(29,30)34-20-16-28-14-2-4-18-32-24-11-7-22(26)8-12-24/h5-12,27-28H,1-4,13-20H2.
What are the key properties of 1-chloro-4-[4-[2-[2-[4-(4-chlorophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene?
1-chloro-4-[4-[2-[2-[4-(4-chlorophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene has a molecular weight of 565.59 g/mol, XLogP of 5.19, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[4-[2-[2-[4-(4-chlorophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene is sourced from PubChem (CID 21128191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).