1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylsulfonylbutan-1-one

C11H20N2O3S — CID 79969878

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)C1CN2CCN1CC2
InChIInChI=1S/C11H20N2O3S/c1-17(15,16)8-2-3-11(14)10-9-12-4-6-13(10)7-5-12/h10H,2-9H2,1H3
InChIKeyXCWDOAKSKQCBJW-UHFFFAOYSA-N
MW260.36 g/mol
LogP-0.62
Rot. Bonds5

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylsulfonylbutan-1-one

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylsulfonylbutan-1-one (PubChem CID 79969878) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylsulfonylbutan-1-one
PubChem CID79969878
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)C1CN2CCN1CC2
InChIInChI=1S/C11H20N2O3S/c1-17(15,16)8-2-3-11(14)10-9-12-4-6-13(10)7-5-12/h10H,2-9H2,1H3
InChIKeyXCWDOAKSKQCBJW-UHFFFAOYSA-N
XLogP-0.62
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,4-Dimethylpiperazin-2-yl)-4-ethylsulfonylbutan-1-one
CID 79658800
1-(1,4-Dimethylpiperazin-2-yl)-3-methylsulfonylpropan-1-one
CID 79658884
1-(1,4-Dimethylpiperazin-2-yl)-4-methylsulfonylbutan-1-one
CID 79659138
1-(1,4-Diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-one
CID 79968625
1-(1,4-Diazabicyclo[2.2.2]octan-2-yl)-4-ethylsulfonylbutan-1-one
CID 79970181
1-(1,4-Dimethylpiperazin-2-yl)-5-methylsulfonylpentan-2-one
CID 115414543
1-(1,4-Dimethylpiperazin-2-yl)-4-methylsulfonylbutan-2-one
CID 115414653

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylsulfonylbutan-1-one (CID 79969878) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCCC(=O)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is XCWDOAKSKQCBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-17(15,16)8-2-3-11(14)10-9-12-4-6-13(10)7-5-12/h10H,2-9H2,1H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylsulfonylbutan-1-one?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 260.36 g/mol, XLogP of -0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 79969878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).