1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone

C14H19NO3S — CID 110661935

IUPAC1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C14H19NO3S/c1-12(16)15-9-7-13(8-10-15)11-19(17,18)14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3
InChIKeyWLLSWBLNPGZCNI-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.72
Rot. Bonds3

About 1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone

1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone (PubChem CID 110661935) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone
PubChem CID110661935
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C14H19NO3S/c1-12(16)15-9-7-13(8-10-15)11-19(17,18)14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3
InChIKeyWLLSWBLNPGZCNI-UHFFFAOYSA-N
XLogP1.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(benzenesulfonylmethyl)piperidin-1-yl]-cyclopentylmethanone
CID 110661946
[4-(benzenesulfonylmethyl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 110661953
[4-(benzenesulfonylmethyl)piperidin-1-yl]-(2-fluorophenyl)methanone
CID 110661954
1-(4-acetylpiperazin-1-yl)-3-(benzenesulfonyl)propan-1-one
CID 110294965
(1-acetylpiperidin-4-yl)methanesulfonamide
CID 130657862
1-[4-[(4-hydroxyphenyl)sulfonylmethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 156684459
1-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidin-1-yl]ethanone
CID 155231653
[3-(benzenesulfonylmethyl)piperidin-1-yl]-cyclobutylmethanone
CID 110661911
1-[4-[[4-(3,5-difluoro-2-pyridinyl)-3-fluorophenyl]sulfonylmethyl]piperidin-1-yl]ethanone
CID 155212849
1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 53150715
1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone
CID 170409197
methyl 4-[3-(benzenesulfonylmethyl)piperidin-1-yl]-4-oxobutanoate
CID 110661884

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone (CID 110661935) is 1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone is CC(=O)N1CCC(CS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone?
The InChIKey is WLLSWBLNPGZCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-12(16)15-9-7-13(8-10-15)11-19(17,18)14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3.
What are the key properties of 1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone?
1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone has a molecular weight of 281.38 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 110661935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).