1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one

C11H20N2O3S — CID 113284794

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C11H20N2O3S/c1-17(15,16)7-5-11(14)13-6-4-9-2-3-10(8-13)12-9/h9-10,12H,2-8H2,1H3
InChIKeyJGBFOCXFCSGPAY-UHFFFAOYSA-N
MW260.36 g/mol
LogP-0.23
Rot. Bonds3

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one (PubChem CID 113284794) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one
PubChem CID113284794
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C11H20N2O3S/c1-17(15,16)7-5-11(14)13-6-4-9-2-3-10(8-13)12-9/h9-10,12H,2-8H2,1H3
InChIKeyJGBFOCXFCSGPAY-UHFFFAOYSA-N
XLogP-0.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one
CID 81483633
1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
CID 62068727
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)octan-1-one
CID 81483444
3-methylsulfonyl-1-piperazin-1-ylpropan-1-one
CID 61003211
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride
CID 119637948
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one;hydrochloride
CID 119637167
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylsulfonylpropan-1-one
CID 131889002
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride
CID 119637247
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one
CID 119638301
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one
CID 119636693
3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 119636026
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-prop-2-enylsulfanylethanone;hydrochloride
CID 154884938

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one (CID 113284794) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one?
The InChIKey is JGBFOCXFCSGPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-17(15,16)7-5-11(14)13-6-4-9-2-3-10(8-13)12-9/h9-10,12H,2-8H2,1H3.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one has a molecular weight of 260.36 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 113284794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).