3-[2-[2-(3-cyclohexylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclohexane

C22H44N2O3S2 — CID 21128121

IUPAC3-[2-[2-(3-cyclohexylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclohexane
SMILESO=S(=O)(OCCNCCCC1CCCCC1)SCCNCCCC1CCCCC1
InChIInChI=1S/C22H44N2O3S2/c25-29(26,27-19-17-23-15-7-13-21-9-3-1-4-10-21)28-20-18-24-16-8-14-22-11-5-2-6-12-22/h21-24H,1-20H2
InChIKeyMLSHAXLSLMIJMN-UHFFFAOYSA-N
MW448.74 g/mol
LogP4.88
Rot. Bonds16

About 3-[2-[2-(3-cyclohexylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclohexane

3-[2-[2-(3-cyclohexylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclohexane (PubChem CID 21128121) has the molecular formula C22H44N2O3S2 and a molecular weight of 448.74 g/mol. Its IUPAC name is 3-[2-[2-(3-cyclohexylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclohexane.

Molecular Properties

Compound Name3-[2-[2-(3-cyclohexylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclohexane
PubChem CID21128121
Molecular FormulaC22H44N2O3S2
Molecular Weight448.74 g/mol
Exact Mass448.28
IUPAC Name3-[2-[2-(3-cyclohexylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclohexane
SMILESO=S(=O)(OCCNCCCC1CCCCC1)SCCNCCCC1CCCCC1
InChIInChI=1S/C22H44N2O3S2/c25-29(26,27-19-17-23-15-7-13-21-9-3-1-4-10-21)28-20-18-24-16-8-14-22-11-5-2-6-12-22/h21-24H,1-20H2
InChIKeyMLSHAXLSLMIJMN-UHFFFAOYSA-N
XLogP4.88
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.74
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-cyclohexyl-N-[2-[2-(4-cyclohexylbutylamino)ethylsulfonylsulfanyl]ethyl]butan-1-amine
CID 197886
2-[[1-[[1-[(2-Hydroxyethylamino)methyl]cyclohexyl]disulfanyl]cyclohexyl]methylamino]ethanol
CID 10690967
5-[2-[2-(5-Cyclohexylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcyclohexane
CID 21117158
1-Methyl-4-[4-[2-[2-[4-(4-methylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane
CID 21117159
4-[2-[2-(4-Cyclohexylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcyclohexane
CID 21117535
1-Methoxy-2-[4-[2-[2-[4-(2-methoxycyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane
CID 21127970
5-[2-[2-(5-Cyclobutylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcyclobutane
CID 21127972
[2-[2-(Cyclohexylamino)ethylsulfanylsulfonyloxy]ethylamino]cyclohexane
CID 21128116
3-[2-[2-(3-Cyclobutylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclobutane
CID 21128117
[2-[2-(Cyclohexylmethylamino)ethylsulfanylsulfonyloxy]ethylamino]methylcyclohexane
CID 21128118
2-[2-[2-(2-Cyclohexylethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethylcyclohexane
CID 21128119
2-[2-[2-(2-Cycloheptylethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethylcycloheptane
CID 21128122

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3-cyclohexylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclohexane?
The IUPAC name of 3-[2-[2-(3-cyclohexylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclohexane (CID 21128121) is 3-[2-[2-(3-cyclohexylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclohexane.
What is the SMILES notation for 3-[2-[2-(3-cyclohexylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclohexane?
The canonical SMILES for 3-[2-[2-(3-cyclohexylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclohexane is O=S(=O)(OCCNCCCC1CCCCC1)SCCNCCCC1CCCCC1.
What is the InChIKey of 3-[2-[2-(3-cyclohexylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclohexane?
The InChIKey is MLSHAXLSLMIJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O3S2/c25-29(26,27-19-17-23-15-7-13-21-9-3-1-4-10-21)28-20-18-24-16-8-14-22-11-5-2-6-12-22/h21-24H,1-20H2.
What are the key properties of 3-[2-[2-(3-cyclohexylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclohexane?
3-[2-[2-(3-cyclohexylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclohexane has a molecular weight of 448.74 g/mol, XLogP of 4.88, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3-cyclohexylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclohexane is sourced from PubChem (CID 21128121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).