1-(2-ethylpiperidin-1-yl)-2-(pyrimidin-2-ylmethylsulfonyl)ethanone

C14H21N3O3S — CID 167772224

IUPAC1-(2-ethylpiperidin-1-yl)-2-(pyrimidin-2-ylmethylsulfonyl)ethanone
SMILESCCC1CCCCN1C(=O)CS(=O)(=O)Cc1ncccn1
InChIInChI=1S/C14H21N3O3S/c1-2-12-6-3-4-9-17(12)14(18)11-21(19,20)10-13-15-7-5-8-16-13/h5,7-8,12H,2-4,6,9-11H2,1H3
InChIKeyUDCWCUWWGKPJIJ-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.18
Rot. Bonds5

About 1-(2-ethylpiperidin-1-yl)-2-(pyrimidin-2-ylmethylsulfonyl)ethanone

1-(2-ethylpiperidin-1-yl)-2-(pyrimidin-2-ylmethylsulfonyl)ethanone (PubChem CID 167772224) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-(2-ethylpiperidin-1-yl)-2-(pyrimidin-2-ylmethylsulfonyl)ethanone.

Molecular Properties

Compound Name1-(2-ethylpiperidin-1-yl)-2-(pyrimidin-2-ylmethylsulfonyl)ethanone
PubChem CID167772224
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name1-(2-ethylpiperidin-1-yl)-2-(pyrimidin-2-ylmethylsulfonyl)ethanone
SMILESCCC1CCCCN1C(=O)CS(=O)(=O)Cc1ncccn1
InChIInChI=1S/C14H21N3O3S/c1-2-12-6-3-4-9-17(12)14(18)11-21(19,20)10-13-15-7-5-8-16-13/h5,7-8,12H,2-4,6,9-11H2,1H3
InChIKeyUDCWCUWWGKPJIJ-UHFFFAOYSA-N
XLogP1.18
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 86989421
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1-(2-ethylpiperidin-1-yl)-2-quinolin-2-ylsulfonylethanone
CID 51119073
1-[(2S)-2-ethylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
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CID 95603863
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 51946955
1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone
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1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
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CID 108520691
1-(2-ethylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42891834
[6-[(2S)-2-ethylpiperidine-1-carbonyl]-2-pyridinyl]-[(2S)-2-ethylpiperidin-1-yl]methanone
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CID 103755522

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-(pyrimidin-2-ylmethylsulfonyl)ethanone?
The IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-(pyrimidin-2-ylmethylsulfonyl)ethanone (CID 167772224) is 1-(2-ethylpiperidin-1-yl)-2-(pyrimidin-2-ylmethylsulfonyl)ethanone.
What is the SMILES notation for 1-(2-ethylpiperidin-1-yl)-2-(pyrimidin-2-ylmethylsulfonyl)ethanone?
The canonical SMILES for 1-(2-ethylpiperidin-1-yl)-2-(pyrimidin-2-ylmethylsulfonyl)ethanone is CCC1CCCCN1C(=O)CS(=O)(=O)Cc1ncccn1.
What is the InChIKey of 1-(2-ethylpiperidin-1-yl)-2-(pyrimidin-2-ylmethylsulfonyl)ethanone?
The InChIKey is UDCWCUWWGKPJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-2-12-6-3-4-9-17(12)14(18)11-21(19,20)10-13-15-7-5-8-16-13/h5,7-8,12H,2-4,6,9-11H2,1H3.
What are the key properties of 1-(2-ethylpiperidin-1-yl)-2-(pyrimidin-2-ylmethylsulfonyl)ethanone?
1-(2-ethylpiperidin-1-yl)-2-(pyrimidin-2-ylmethylsulfonyl)ethanone has a molecular weight of 311.41 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpiperidin-1-yl)-2-(pyrimidin-2-ylmethylsulfonyl)ethanone is sourced from PubChem (CID 167772224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).