5-[2-[2-(5-cyclobutylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcyclobutane

C22H44N2O3S2 — CID 21127972

IUPAC5-[2-[2-(5-cyclobutylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcyclobutane
SMILESO=S(=O)(OCCNCCCCCC1CCC1)SCCNCCCCCC1CCC1
InChIInChI=1S/C22H44N2O3S2/c25-29(26,27-19-17-23-15-5-1-3-9-21-11-7-12-21)28-20-18-24-16-6-2-4-10-22-13-8-14-22/h21-24H,1-20H2
InChIKeyYVTUUPIZZWEVHX-UHFFFAOYSA-N
MW448.74 g/mol
LogP4.88
Rot. Bonds20

About 5-[2-[2-(5-cyclobutylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcyclobutane

5-[2-[2-(5-cyclobutylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcyclobutane (PubChem CID 21127972) has the molecular formula C22H44N2O3S2 and a molecular weight of 448.74 g/mol. Its IUPAC name is 5-[2-[2-(5-cyclobutylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcyclobutane.

Molecular Properties

Compound Name5-[2-[2-(5-cyclobutylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcyclobutane
PubChem CID21127972
Molecular FormulaC22H44N2O3S2
Molecular Weight448.74 g/mol
Exact Mass448.28
IUPAC Name5-[2-[2-(5-cyclobutylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcyclobutane
SMILESO=S(=O)(OCCNCCCCCC1CCC1)SCCNCCCCCC1CCC1
InChIInChI=1S/C22H44N2O3S2/c25-29(26,27-19-17-23-15-5-1-3-9-21-11-7-12-21)28-20-18-24-16-6-2-4-10-22-13-8-14-22/h21-24H,1-20H2
InChIKeyYVTUUPIZZWEVHX-UHFFFAOYSA-N
XLogP4.88
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
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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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(5-cyclobutylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcyclobutane?
The IUPAC name of 5-[2-[2-(5-cyclobutylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcyclobutane (CID 21127972) is 5-[2-[2-(5-cyclobutylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcyclobutane.
What is the SMILES notation for 5-[2-[2-(5-cyclobutylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcyclobutane?
The canonical SMILES for 5-[2-[2-(5-cyclobutylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcyclobutane is O=S(=O)(OCCNCCCCCC1CCC1)SCCNCCCCCC1CCC1.
What is the InChIKey of 5-[2-[2-(5-cyclobutylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcyclobutane?
The InChIKey is YVTUUPIZZWEVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O3S2/c25-29(26,27-19-17-23-15-5-1-3-9-21-11-7-12-21)28-20-18-24-16-6-2-4-10-22-13-8-14-22/h21-24H,1-20H2.
What are the key properties of 5-[2-[2-(5-cyclobutylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcyclobutane?
5-[2-[2-(5-cyclobutylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcyclobutane has a molecular weight of 448.74 g/mol, XLogP of 4.88, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(5-cyclobutylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcyclobutane is sourced from PubChem (CID 21127972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).