4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile

C14H16N2O3S — CID 63845877

IUPAC4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)N2CCC(C=O)CC2)cc1
InChIInChI=1S/C14H16N2O3S/c15-9-12-1-3-14(4-2-12)11-20(18,19)16-7-5-13(10-17)6-8-16/h1-4,10,13H,5-8,11H2
InChIKeyWZWXSKZDLPUFQF-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.30
Rot. Bonds4

About 4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile

4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile (PubChem CID 63845877) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
PubChem CID63845877
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)N2CCC(C=O)CC2)cc1
InChIInChI=1S/C14H16N2O3S/c15-9-12-1-3-14(4-2-12)11-20(18,19)16-7-5-13(10-17)6-8-16/h1-4,10,13H,5-8,11H2
InChIKeyWZWXSKZDLPUFQF-UHFFFAOYSA-N
XLogP1.30
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 ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile
CID 26008280
4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 63263871
4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115965238
4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 167753688
4-[(4-ethyl-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63161345
4-[(3-methoxy-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 102957811
4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 114500111
4-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile
CID 61235724
4-[[(2R)-2-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
CID 82755488
1-(4-cyanophenyl)-N-[2-(cyclopropylamino)ethyl]methanesulfonamide
CID 62664800
3-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834663
4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56581944

Frequently Asked Questions

What is the IUPAC name of 4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile (CID 63845877) is 4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile is N#Cc1ccc(CS(=O)(=O)N2CCC(C=O)CC2)cc1.
What is the InChIKey of 4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
The InChIKey is WZWXSKZDLPUFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c15-9-12-1-3-14(4-2-12)11-20(18,19)16-7-5-13(10-17)6-8-16/h1-4,10,13H,5-8,11H2.
What are the key properties of 4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile has a molecular weight of 292.36 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 63845877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).