3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile

C14H16N2O3S — CID 63845406

IUPAC3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile
SMILESCC(=O)C1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C14H16N2O3S/c1-11(17)13-5-3-7-16(10-13)20(18,19)14-6-2-4-12(8-14)9-15/h2,4,6,8,13H,3,5,7,10H2,1H3
InChIKeyQMRFKAZSDRJXSW-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.55
Rot. Bonds3

About 3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile

3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile (PubChem CID 63845406) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile
PubChem CID63845406
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile
SMILESCC(=O)C1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C14H16N2O3S/c1-11(17)13-5-3-7-16(10-13)20(18,19)14-6-2-4-12(8-14)9-15/h2,4,6,8,13H,3,5,7,10H2,1H3
InChIKeyQMRFKAZSDRJXSW-UHFFFAOYSA-N
XLogP1.55
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(3-cyanophenyl)sulfonyl-N,N-dimethylpiperidine-3-carboxamide
CID 94801085
3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
CID 94818098
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 3726995
tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate
CID 170855227
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile
CID 112727897
3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 76775717
N-(3-cyanophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 51219116
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119993572
(3R)-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 42257645
3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667514

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile (CID 63845406) is 3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile is CC(=O)C1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1.
What is the InChIKey of 3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile?
The InChIKey is QMRFKAZSDRJXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-11(17)13-5-3-7-16(10-13)20(18,19)14-6-2-4-12(8-14)9-15/h2,4,6,8,13H,3,5,7,10H2,1H3.
What are the key properties of 3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile?
3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile has a molecular weight of 292.36 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 63845406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).