2-ethylsulfonyl-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone

C13H21N3O3S — CID 95350950

IUPAC2-ethylsulfonyl-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone
SMILESCCS(=O)(=O)CC(=O)N1CCC[C@H](n2ccnc2C)C1
InChIInChI=1S/C13H21N3O3S/c1-3-20(18,19)10-13(17)15-7-4-5-12(9-15)16-8-6-14-11(16)2/h6,8,12H,3-5,7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyMWFRCHDDDABBGB-LBPRGKRZSA-N
MW299.40 g/mol
LogP0.79
Rot. Bonds4

About 2-ethylsulfonyl-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone

2-ethylsulfonyl-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone (PubChem CID 95350950) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-ethylsulfonyl-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-ethylsulfonyl-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone
PubChem CID95350950
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-ethylsulfonyl-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone
SMILESCCS(=O)(=O)CC(=O)N1CCC[C@H](n2ccnc2C)C1
InChIInChI=1S/C13H21N3O3S/c1-3-20(18,19)10-13(17)15-7-4-5-12(9-15)16-8-6-14-11(16)2/h6,8,12H,3-5,7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyMWFRCHDDDABBGB-LBPRGKRZSA-N
XLogP0.79
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-ethylsulfonylethanone
CID 95343440
1-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-propylsulfonylethanone
CID 95341954
2-cyclopentyloxy-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone
CID 95329474
(2R)-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-propylsulfonylpropan-1-one
CID 95339999
2-[(1S)-cyclopent-2-en-1-yl]-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone
CID 95606393
2-cyclopent-2-en-1-yl-1-[3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone
CID 56779676
(3S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-pyrrol-1-ylbutan-1-one
CID 95336243
[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-[(2R)-1-methylsulfonylpyrrolidin-2-yl]methanone
CID 95606419
2-(3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone
CID 95340408
1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95338418
1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 95346856
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]propan-1-one
CID 95349356

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-ethylsulfonyl-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone (CID 95350950) is 2-ethylsulfonyl-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-ethylsulfonyl-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-ethylsulfonyl-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone is CCS(=O)(=O)CC(=O)N1CCC[C@H](n2ccnc2C)C1.
What is the InChIKey of 2-ethylsulfonyl-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone?
The InChIKey is MWFRCHDDDABBGB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-3-20(18,19)10-13(17)15-7-4-5-12(9-15)16-8-6-14-11(16)2/h6,8,12H,3-5,7,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-ethylsulfonyl-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone?
2-ethylsulfonyl-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone has a molecular weight of 299.40 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 95350950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).