2-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile

C14H16N2O3S — CID 63845865

IUPAC2-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
SMILESN#Cc1ccccc1CS(=O)(=O)N1CCCCC1C=O
InChIInChI=1S/C14H16N2O3S/c15-9-12-5-1-2-6-13(12)11-20(18,19)16-8-4-3-7-14(16)10-17/h1-2,5-6,10,14H,3-4,7-8,11H2
InChIKeyYVTBMUBZCUWBMW-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.44
Rot. Bonds4

About 2-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile

2-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile (PubChem CID 63845865) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
PubChem CID63845865
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
SMILESN#Cc1ccccc1CS(=O)(=O)N1CCCCC1C=O
InChIInChI=1S/C14H16N2O3S/c15-9-12-5-1-2-6-13(12)11-20(18,19)16-8-4-3-7-14(16)10-17/h1-2,5-6,10,14H,3-4,7-8,11H2
InChIKeyYVTBMUBZCUWBMW-UHFFFAOYSA-N
XLogP1.44
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[(2-cyanophenyl)methylsulfonyl]piperidine-2-carboxamide
CID 60682897
2-[[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]sulfonylmethyl]benzonitrile
CID 40818671
3-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63846561
2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43586145
2-[(3-methylmorpholin-4-yl)sulfonylmethyl]benzonitrile
CID 43429177
1-[(2-cyanophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 43079033
2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 43430409
2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115300309
2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile
CID 103947033
2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834550
2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 115752985
2-[(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 66062183

Frequently Asked Questions

What is the IUPAC name of 2-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 2-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile (CID 63845865) is 2-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 2-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 2-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile is N#Cc1ccccc1CS(=O)(=O)N1CCCCC1C=O.
What is the InChIKey of 2-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
The InChIKey is YVTBMUBZCUWBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c15-9-12-5-1-2-6-13(12)11-20(18,19)16-8-4-3-7-14(16)10-17/h1-2,5-6,10,14H,3-4,7-8,11H2.
What are the key properties of 2-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
2-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile has a molecular weight of 292.36 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 63845865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).