2-[2-(4-fluorophenyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one

C15H18FNO3S — CID 163657282

IUPAC2-[2-(4-fluorophenyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CCN(CC2)C1CCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H18FNO3S/c16-12-1-3-13(4-2-12)21(19,20)10-7-14-15(18)11-5-8-17(14)9-6-11/h1-4,11,14H,5-10H2
InChIKeyIRISEBCQLPVVQT-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.65
Rot. Bonds4

About 2-[2-(4-fluorophenyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one

2-[2-(4-fluorophenyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 163657282) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID163657282
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Name2-[2-(4-fluorophenyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CCN(CC2)C1CCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H18FNO3S/c16-12-1-3-13(4-2-12)21(19,20)10-7-14-15(18)11-5-8-17(14)9-6-11/h1-4,11,14H,5-10H2
InChIKeyIRISEBCQLPVVQT-UHFFFAOYSA-N
XLogP1.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.65
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
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-Azabicyclo [2.2.2]oct-3-yl)-2-(phenylsulphinyl) ethanone
CID 57138920
2-[2-(Benzenesulfonyl)ethyl]-1-azabicyclo[2.2.2]octan-3-one
CID 163675926
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-(4-fluorophenyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-[2-(4-fluorophenyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one (CID 163657282) is 2-[2-(4-fluorophenyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-[2-(4-fluorophenyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-[2-(4-fluorophenyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one is O=C1C2CCN(CC2)C1CCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is IRISEBCQLPVVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c16-12-1-3-13(4-2-12)21(19,20)10-7-14-15(18)11-5-8-17(14)9-6-11/h1-4,11,14H,5-10H2.
What are the key properties of 2-[2-(4-fluorophenyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one?
2-[2-(4-fluorophenyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 311.38 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 163657282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).