1-[(1R,2S)-2-(benzenesulfonylmethyl)cyclohexyl]piperidin-4-one

C18H25NO3S — CID 10449631

IUPAC1-[(1R,2S)-2-(benzenesulfonylmethyl)cyclohexyl]piperidin-4-one
SMILESO=C1CCN([C@@H]2CCCC[C@@H]2CS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H25NO3S/c20-16-10-12-19(13-11-16)18-9-5-4-6-15(18)14-23(21,22)17-7-2-1-3-8-17/h1-3,7-8,15,18H,4-6,9-14H2/t15-,18-/m1/s1
InChIKeySZKCZQGOWOOVSU-CRAIPNDOSA-N
MW335.47 g/mol
LogP2.68
Rot. Bonds4

About 1-[(1R,2S)-2-(benzenesulfonylmethyl)cyclohexyl]piperidin-4-one

1-[(1R,2S)-2-(benzenesulfonylmethyl)cyclohexyl]piperidin-4-one (PubChem CID 10449631) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(benzenesulfonylmethyl)cyclohexyl]piperidin-4-one.

Molecular Properties

Compound Name1-[(1R,2S)-2-(benzenesulfonylmethyl)cyclohexyl]piperidin-4-one
PubChem CID10449631
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name1-[(1R,2S)-2-(benzenesulfonylmethyl)cyclohexyl]piperidin-4-one
SMILESO=C1CCN([C@@H]2CCCC[C@@H]2CS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H25NO3S/c20-16-10-12-19(13-11-16)18-9-5-4-6-15(18)14-23(21,22)17-7-2-1-3-8-17/h1-3,7-8,15,18H,4-6,9-14H2/t15-,18-/m1/s1
InChIKeySZKCZQGOWOOVSU-CRAIPNDOSA-N
XLogP2.68
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Benzylpiperidin-1-yl)-2-(phenylsulfonyl)ethanone
CID 7356961
1-[4-(Benzenesulfonylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110661945
2-[2-(4-Fluorophenyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one
CID 163657282
1-[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]ethanone
CID 135050136
1-[(3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidin-3-yl]ethanone
CID 135050365
1-[(3S,4S)-4-(benzenesulfonyl)-1-butan-2-ylpyrrolidin-3-yl]ethanone
CID 135050366
1-[(3S,4S)-4-(benzenesulfonyl)-1-tert-butylpyrrolidin-3-yl]ethanone
CID 135050367
3-(benzenesulfonyl)-6-fluoro-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
CID 73722753
2-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-methylcyclohexyl)acetamide
CID 132382051
1-(4-Methylphenyl)sulfonyl-1-phenyl-5-piperidin-1-ylpentan-3-one;hydrochloride
CID 24197390
1-(2-Phenylsulfinylethyl)-4-piperidone
CID 18002155
4-[2-(Benzenesulfonyl)ethyl]-1-propan-2-ylpiperidine
CID 18342648

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(benzenesulfonylmethyl)cyclohexyl]piperidin-4-one?
The IUPAC name of 1-[(1R,2S)-2-(benzenesulfonylmethyl)cyclohexyl]piperidin-4-one (CID 10449631) is 1-[(1R,2S)-2-(benzenesulfonylmethyl)cyclohexyl]piperidin-4-one.
What is the SMILES notation for 1-[(1R,2S)-2-(benzenesulfonylmethyl)cyclohexyl]piperidin-4-one?
The canonical SMILES for 1-[(1R,2S)-2-(benzenesulfonylmethyl)cyclohexyl]piperidin-4-one is O=C1CCN([C@@H]2CCCC[C@@H]2CS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[(1R,2S)-2-(benzenesulfonylmethyl)cyclohexyl]piperidin-4-one?
The InChIKey is SZKCZQGOWOOVSU-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H25NO3S/c20-16-10-12-19(13-11-16)18-9-5-4-6-15(18)14-23(21,22)17-7-2-1-3-8-17/h1-3,7-8,15,18H,4-6,9-14H2/t15-,18-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-(benzenesulfonylmethyl)cyclohexyl]piperidin-4-one?
1-[(1R,2S)-2-(benzenesulfonylmethyl)cyclohexyl]piperidin-4-one has a molecular weight of 335.47 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(benzenesulfonylmethyl)cyclohexyl]piperidin-4-one is sourced from PubChem (CID 10449631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).