[1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate

C14H19NO4S — CID 133451665

IUPAC[1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate
SMILESCC(=O)OC1CCN(c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C14H19NO4S/c1-11(16)19-13-7-9-15(10-8-13)12-3-5-14(6-4-12)20(2,17)18/h3-6,13H,7-10H2,1-2H3
InChIKeyNNMFCLKXXCVEAJ-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.62
Rot. Bonds3

About [1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate

[1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate (PubChem CID 133451665) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is [1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate.

Molecular Properties

Compound Name[1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate
PubChem CID133451665
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name[1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate
SMILESCC(=O)OC1CCN(c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C14H19NO4S/c1-11(16)19-13-7-9-15(10-8-13)12-3-5-14(6-4-12)20(2,17)18/h3-6,13H,7-10H2,1-2H3
InChIKeyNNMFCLKXXCVEAJ-UHFFFAOYSA-N
XLogP1.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,6S,7S)-3-(4-methylsulfonylphenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 166254242
4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
CID 141113101
lithium;(3S)-1-phenylpyrrolidin-3-ol;[(3S)-1-phenylpyrrolidin-3-yl] acetate;sulfane;hydroxide
CID 158883965
cyclohexyl-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone
CID 59252345
3-chloro-4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]oxyaniline
CID 142522199
1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylazepane
CID 136529901
[1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 166604975
(1-phenylpiperidin-4-yl) 2,2-dimethylpropanoate
CID 174723851
2-hydroxy-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]propan-1-one
CID 133452004
2-[1-(4-methylsulfonylphenyl)piperidin-4-yl]-N-(oxan-4-yl)acetamide
CID 165432011
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylsulfonylphenyl)piperidin-4-yl]methanone
CID 171998151
4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde
CID 142680659

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate?
The IUPAC name of [1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate (CID 133451665) is [1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate.
What is the SMILES notation for [1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate?
The canonical SMILES for [1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate is CC(=O)OC1CCN(c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of [1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate?
The InChIKey is NNMFCLKXXCVEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-11(16)19-13-7-9-15(10-8-13)12-3-5-14(6-4-12)20(2,17)18/h3-6,13H,7-10H2,1-2H3.
What are the key properties of [1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate?
[1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate has a molecular weight of 297.38 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate is sourced from PubChem (CID 133451665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).