4-(2-butylsulfonylethyl)-1-azabicyclo[2.2.2]octane

C13H25NO2S — CID 57133956

IUPAC4-(2-butylsulfonylethyl)-1-azabicyclo[2.2.2]octane
SMILESCCCCS(=O)(=O)CCC12CCN(CC1)CC2
InChIInChI=1S/C13H25NO2S/c1-2-3-11-17(15,16)12-7-13-4-8-14(9-5-13)10-6-13/h2-12H2,1H3
InChIKeyFVCNEDGONDHDEV-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.08
Rot. Bonds6

About 4-(2-butylsulfonylethyl)-1-azabicyclo[2.2.2]octane

4-(2-butylsulfonylethyl)-1-azabicyclo[2.2.2]octane (PubChem CID 57133956) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 4-(2-butylsulfonylethyl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-(2-butylsulfonylethyl)-1-azabicyclo[2.2.2]octane
PubChem CID57133956
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name4-(2-butylsulfonylethyl)-1-azabicyclo[2.2.2]octane
SMILESCCCCS(=O)(=O)CCC12CCN(CC1)CC2
InChIInChI=1S/C13H25NO2S/c1-2-3-11-17(15,16)12-7-13-4-8-14(9-5-13)10-6-13/h2-12H2,1H3
InChIKeyFVCNEDGONDHDEV-UHFFFAOYSA-N
XLogP2.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(2-butylsulfonylethyl)-1-azabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-butylsulfonylethyl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 4-(2-butylsulfonylethyl)-1-azabicyclo[2.2.2]octane (CID 57133956) is 4-(2-butylsulfonylethyl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 4-(2-butylsulfonylethyl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 4-(2-butylsulfonylethyl)-1-azabicyclo[2.2.2]octane is CCCCS(=O)(=O)CCC12CCN(CC1)CC2.
What is the InChIKey of 4-(2-butylsulfonylethyl)-1-azabicyclo[2.2.2]octane?
The InChIKey is FVCNEDGONDHDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-2-3-11-17(15,16)12-7-13-4-8-14(9-5-13)10-6-13/h2-12H2,1H3.
What are the key properties of 4-(2-butylsulfonylethyl)-1-azabicyclo[2.2.2]octane?
4-(2-butylsulfonylethyl)-1-azabicyclo[2.2.2]octane has a molecular weight of 259.41 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butylsulfonylethyl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 57133956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).