2-[(4-methylsulfonylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one

C15H19NO3S — CID 86050928

IUPAC2-[(4-methylsulfonylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one
SMILESCS(=O)(=O)c1ccc(CC2C(=O)C3CCN2CC3)cc1
InChIInChI=1S/C15H19NO3S/c1-20(18,19)13-4-2-11(3-5-13)10-14-15(17)12-6-8-16(14)9-7-12/h2-5,12,14H,6-10H2,1H3
InChIKeyLTGLIYJNNDGMSA-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.30
Rot. Bonds3

About 2-[(4-methylsulfonylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one

2-[(4-methylsulfonylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 86050928) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[(4-methylsulfonylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-[(4-methylsulfonylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID86050928
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-[(4-methylsulfonylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one
SMILESCS(=O)(=O)c1ccc(CC2C(=O)C3CCN2CC3)cc1
InChIInChI=1S/C15H19NO3S/c1-20(18,19)13-4-2-11(3-5-13)10-14-15(17)12-6-8-16(14)9-7-12/h2-5,12,14H,6-10H2,1H3
InChIKeyLTGLIYJNNDGMSA-UHFFFAOYSA-N
XLogP1.30
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-N-[1-[3-(1-methyl-4-piperidyl)-3-phenyl-propyl]-4-piperidyl]-2-(4-methylsulfonylphenyl)acetamide
CID 3011725
2-[2-(4-Fluorophenyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one
CID 163657282
2-Methyl-1-(4-methylsulfonylphenyl)-2-(1-piperidyl)propan-1-one
CID 66781071
4-(4-Methylsulfonylphenyl)-1-piperidin-4-ylbutan-1-one
CID 68362927
1-Azabicyclo[2.2.2]octan-3-one;4-methylbenzenesulfonic acid
CID 86202356
(4-Methylsulfonylphenyl)-(1-piperidin-4-ylpiperidin-2-yl)methanone
CID 91484991
3-methyl-1-[(3S)-1-methylpiperidin-3-yl]-3-(4-methylsulfonylphenyl)butan-1-one
CID 161801452
2-[2-(Benzenesulfonyl)ethyl]-1-azabicyclo[2.2.2]octan-3-one
CID 163675926
1-(4-Methylphenyl)sulfonyl-1-phenyl-5-piperidin-1-ylpentan-3-one
CID 429709
(4R,9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
CID 11461403
(6R)-1-(4-methylphenyl)sulfonyl-6-propylpiperidin-3-one
CID 53473954
9-[(4-Methylsulfonylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one
CID 62714487

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfonylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-[(4-methylsulfonylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one (CID 86050928) is 2-[(4-methylsulfonylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-[(4-methylsulfonylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-[(4-methylsulfonylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one is CS(=O)(=O)c1ccc(CC2C(=O)C3CCN2CC3)cc1.
What is the InChIKey of 2-[(4-methylsulfonylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is LTGLIYJNNDGMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-20(18,19)13-4-2-11(3-5-13)10-14-15(17)12-6-8-16(14)9-7-12/h2-5,12,14H,6-10H2,1H3.
What are the key properties of 2-[(4-methylsulfonylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one?
2-[(4-methylsulfonylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 293.39 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfonylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 86050928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).