1-[1-(2-methylsulfonylphenyl)piperidin-3-yl]ethanone

C14H19NO3S — CID 63845141

IUPAC1-[1-(2-methylsulfonylphenyl)piperidin-3-yl]ethanone
SMILESCC(=O)C1CCCN(c2ccccc2S(C)(=O)=O)C1
InChIInChI=1S/C14H19NO3S/c1-11(16)12-6-5-9-15(10-12)13-7-3-4-8-14(13)19(2,17)18/h3-4,7-8,12H,5-6,9-10H2,1-2H3
InChIKeyQTNDEGSADIHFPC-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.90
Rot. Bonds3

About 1-[1-(2-methylsulfonylphenyl)piperidin-3-yl]ethanone

1-[1-(2-methylsulfonylphenyl)piperidin-3-yl]ethanone (PubChem CID 63845141) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[1-(2-methylsulfonylphenyl)piperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-methylsulfonylphenyl)piperidin-3-yl]ethanone
PubChem CID63845141
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name1-[1-(2-methylsulfonylphenyl)piperidin-3-yl]ethanone
SMILESCC(=O)C1CCCN(c2ccccc2S(C)(=O)=O)C1
InChIInChI=1S/C14H19NO3S/c1-11(16)12-6-5-9-15(10-12)13-7-3-4-8-14(13)19(2,17)18/h3-4,7-8,12H,5-6,9-10H2,1-2H3
InChIKeyQTNDEGSADIHFPC-UHFFFAOYSA-N
XLogP1.90
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-methylsulfonylphenyl)piperidin-3-yl]acetamide
CID 133355858
2-[1-(2-methylsulfonylphenyl)piperidin-3-yl]ethanol
CID 62358143
4-methyl-1-(2-methylsulfonylphenyl)piperidin-3-ol
CID 103896232
1-(2-methylsulfonylphenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
CID 133448976
methyl (3S)-1-[2-(difluoromethylsulfonyl)phenyl]piperidine-3-carboxylate
CID 133326717
1-[1-(2-ethylsulfonylphenyl)piperidin-4-yl]ethanone
CID 63844803
1-(2-methylsulfonylphenyl)piperidin-4-amine
CID 43453477
(3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 119112070
N-methyl-1-(2-methylsulfonylphenyl)piperidin-4-amine
CID 54923585
3-bromo-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine
CID 80673575
2-(3-acetylpiperidin-1-yl)-6-bromobenzonitrile
CID 114883001
1-(2-hydroxyphenyl)piperidine-3-carboxylic acid
CID 115032530

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylsulfonylphenyl)piperidin-3-yl]ethanone?
The IUPAC name of 1-[1-(2-methylsulfonylphenyl)piperidin-3-yl]ethanone (CID 63845141) is 1-[1-(2-methylsulfonylphenyl)piperidin-3-yl]ethanone.
What is the SMILES notation for 1-[1-(2-methylsulfonylphenyl)piperidin-3-yl]ethanone?
The canonical SMILES for 1-[1-(2-methylsulfonylphenyl)piperidin-3-yl]ethanone is CC(=O)C1CCCN(c2ccccc2S(C)(=O)=O)C1.
What is the InChIKey of 1-[1-(2-methylsulfonylphenyl)piperidin-3-yl]ethanone?
The InChIKey is QTNDEGSADIHFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-11(16)12-6-5-9-15(10-12)13-7-3-4-8-14(13)19(2,17)18/h3-4,7-8,12H,5-6,9-10H2,1-2H3.
What are the key properties of 1-[1-(2-methylsulfonylphenyl)piperidin-3-yl]ethanone?
1-[1-(2-methylsulfonylphenyl)piperidin-3-yl]ethanone has a molecular weight of 281.38 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylsulfonylphenyl)piperidin-3-yl]ethanone is sourced from PubChem (CID 63845141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).