2-[2-(benzenesulfonyl)ethyl]-1-azabicyclo[2.2.2]octan-3-one

C15H19NO3S — CID 163675926

IUPAC2-[2-(benzenesulfonyl)ethyl]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CCN(CC2)C1CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H19NO3S/c17-15-12-6-9-16(10-7-12)14(15)8-11-20(18,19)13-4-2-1-3-5-13/h1-5,12,14H,6-11H2
InChIKeyJGRWRJLHJQSDKO-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.51
Rot. Bonds4

About 2-[2-(benzenesulfonyl)ethyl]-1-azabicyclo[2.2.2]octan-3-one

2-[2-(benzenesulfonyl)ethyl]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 163675926) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethyl]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethyl]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID163675926
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-[2-(benzenesulfonyl)ethyl]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CCN(CC2)C1CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H19NO3S/c17-15-12-6-9-16(10-7-12)14(15)8-11-20(18,19)13-4-2-1-3-5-13/h1-5,12,14H,6-11H2
InChIKeyJGRWRJLHJQSDKO-UHFFFAOYSA-N
XLogP1.51
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Phenylthio)-1-azabicyclo(2.2.2)octan-3-one
CID 15483131
2-[2-(4-Fluorophenyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one
CID 163657282
1-[(1R,2S)-2-(benzenesulfonylmethyl)cyclohexyl]piperidin-4-one
CID 10449631
(RS)-2-Phenylsulfanylmethyl-1-aza-bicyclo[2.2.2]octan-3-one
CID 11379632
1-[1-(Benzenesulfonyl)-4-methylpentyl]piperidin-3-one
CID 21963743
(+/-) 1(1-Azabicyclo [2.2.2]oct-3-yl)-2-(phenylsulphinyl) ethanone
CID 57138920
1-(4-Benzenesulfonyl-4-methylpentyl)-3-piperidinone
CID 69663068
1-[(2S,3R)-1-(benzenesulfonyl)-2-methylpentan-3-yl]piperidin-4-one
CID 10358848
5-(Benzenesulfonyl)-1,2,2-trimethylpiperidin-4-one
CID 14899550
2-[(4-Methylsulfonylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one
CID 86050928
1-[(1S,2R)-2-(benzenesulfonylmethyl)cyclohexyl]piperidin-4-one
CID 101931494
(2E)-2-[(4-methylsulfonylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 129408670

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-1-azabicyclo[2.2.2]octan-3-one (CID 163675926) is 2-[2-(benzenesulfonyl)ethyl]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethyl]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethyl]-1-azabicyclo[2.2.2]octan-3-one is O=C1C2CCN(CC2)C1CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethyl]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is JGRWRJLHJQSDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-15-12-6-9-16(10-7-12)14(15)8-11-20(18,19)13-4-2-1-3-5-13/h1-5,12,14H,6-11H2.
What are the key properties of 2-[2-(benzenesulfonyl)ethyl]-1-azabicyclo[2.2.2]octan-3-one?
2-[2-(benzenesulfonyl)ethyl]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 293.39 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethyl]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 163675926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).