4-ethylsulfonyl-1-piperidin-2-ylbutan-1-one

C11H21NO3S — CID 116547815

IUPAC4-ethylsulfonyl-1-piperidin-2-ylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)C1CCCCN1
InChIInChI=1S/C11H21NO3S/c1-2-16(14,15)9-5-7-11(13)10-6-3-4-8-12-10/h10,12H,2-9H2,1H3
InChIKeyCMRRQHYYUAENMY-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.91
Rot. Bonds6

About 4-ethylsulfonyl-1-piperidin-2-ylbutan-1-one

4-ethylsulfonyl-1-piperidin-2-ylbutan-1-one (PubChem CID 116547815) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-piperidin-2-ylbutan-1-one.

Molecular Properties

Compound Name4-ethylsulfonyl-1-piperidin-2-ylbutan-1-one
PubChem CID116547815
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name4-ethylsulfonyl-1-piperidin-2-ylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)C1CCCCN1
InChIInChI=1S/C11H21NO3S/c1-2-16(14,15)9-5-7-11(13)10-6-3-4-8-12-10/h10,12H,2-9H2,1H3
InChIKeyCMRRQHYYUAENMY-UHFFFAOYSA-N
XLogP0.91
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethylsulfonyl-1-piperidin-2-ylpropan-1-one
CID 106736095
3-propylsulfonyl-1-pyrrolidin-2-ylpropan-1-one
CID 106736089
1-pyrrolidin-2-ylbutan-1-one
CID 54066710
1-[(2S)-pyrrolidin-2-yl]heptadecan-1-one
CID 90355847
1-(azepan-2-yl)oct-7-en-1-one
CID 107010905
2-bromo-1-piperidin-2-ylethanone;hydrobromide
CID 140676583
2-cyclopropyl-1-piperidin-2-ylethanone
CID 119030480
4-ethylsulfonyl-1-(2-methylcyclopropyl)butan-1-one
CID 65420809
1-cycloheptyl-5-ethylsulfonylpentan-2-one
CID 114974504
2-(4-ethylphenyl)-1-piperidin-2-ylethanone
CID 116547776
bis[(2S)-piperidin-2-yl]methanone
CID 174971247
3-methyl-6-oxo-6-piperidin-2-ylhexanenitrile
CID 123460973

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-piperidin-2-ylbutan-1-one?
The IUPAC name of 4-ethylsulfonyl-1-piperidin-2-ylbutan-1-one (CID 116547815) is 4-ethylsulfonyl-1-piperidin-2-ylbutan-1-one.
What is the SMILES notation for 4-ethylsulfonyl-1-piperidin-2-ylbutan-1-one?
The canonical SMILES for 4-ethylsulfonyl-1-piperidin-2-ylbutan-1-one is CCS(=O)(=O)CCCC(=O)C1CCCCN1.
What is the InChIKey of 4-ethylsulfonyl-1-piperidin-2-ylbutan-1-one?
The InChIKey is CMRRQHYYUAENMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-2-16(14,15)9-5-7-11(13)10-6-3-4-8-12-10/h10,12H,2-9H2,1H3.
What are the key properties of 4-ethylsulfonyl-1-piperidin-2-ylbutan-1-one?
4-ethylsulfonyl-1-piperidin-2-ylbutan-1-one has a molecular weight of 247.36 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-piperidin-2-ylbutan-1-one is sourced from PubChem (CID 116547815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).