2-(piperidin-4-ylsulfonylmethyl)benzonitrile

C13H16N2O2S — CID 82181326

IUPAC2-(piperidin-4-ylsulfonylmethyl)benzonitrile
SMILESN#Cc1ccccc1CS(=O)(=O)C1CCNCC1
InChIInChI=1S/C13H16N2O2S/c14-9-11-3-1-2-4-12(11)10-18(16,17)13-5-7-15-8-6-13/h1-4,13,15H,5-8,10H2
InChIKeyPCFDLABJNGOAQD-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.23
Rot. Bonds3

About 2-(piperidin-4-ylsulfonylmethyl)benzonitrile

2-(piperidin-4-ylsulfonylmethyl)benzonitrile (PubChem CID 82181326) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(piperidin-4-ylsulfonylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(piperidin-4-ylsulfonylmethyl)benzonitrile
PubChem CID82181326
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-(piperidin-4-ylsulfonylmethyl)benzonitrile
SMILESN#Cc1ccccc1CS(=O)(=O)C1CCNCC1
InChIInChI=1S/C13H16N2O2S/c14-9-11-3-1-2-4-12(11)10-18(16,17)13-5-7-15-8-6-13/h1-4,13,15H,5-8,10H2
InChIKeyPCFDLABJNGOAQD-UHFFFAOYSA-N
XLogP1.23
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyanoethylsulfonylmethyl)benzonitrile
CID 82181556
2-(pyrrolidin-3-ylmethyl)benzonitrile;hydrochloride
CID 45074463
1-(2-cyanophenyl)-N-ethyl-N-piperidin-3-ylmethanesulfonamide
CID 63637982
1-(2-cyanophenyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]methanesulfonamide
CID 104972605
2-(cyclohexylsulfonylmethyl)-4-fluorobenzonitrile
CID 107909308
2-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile
CID 79716455
2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 65449385
2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
CID 104976491
1-(2-cyanophenyl)-N-(2-cyclopentylethyl)methanesulfonamide
CID 60733971
4-[(4-nitrophenyl)methylsulfonyl]piperidine;hydrochloride
CID 177197384
1-(2-cyanophenyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)methanesulfonamide
CID 80720289
1-(2-cyanophenyl)-N-(2,4-dimethylcyclohexyl)methanesulfonamide
CID 63997155

Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-4-ylsulfonylmethyl)benzonitrile?
The IUPAC name of 2-(piperidin-4-ylsulfonylmethyl)benzonitrile (CID 82181326) is 2-(piperidin-4-ylsulfonylmethyl)benzonitrile.
What is the SMILES notation for 2-(piperidin-4-ylsulfonylmethyl)benzonitrile?
The canonical SMILES for 2-(piperidin-4-ylsulfonylmethyl)benzonitrile is N#Cc1ccccc1CS(=O)(=O)C1CCNCC1.
What is the InChIKey of 2-(piperidin-4-ylsulfonylmethyl)benzonitrile?
The InChIKey is PCFDLABJNGOAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c14-9-11-3-1-2-4-12(11)10-18(16,17)13-5-7-15-8-6-13/h1-4,13,15H,5-8,10H2.
What are the key properties of 2-(piperidin-4-ylsulfonylmethyl)benzonitrile?
2-(piperidin-4-ylsulfonylmethyl)benzonitrile has a molecular weight of 264.35 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-4-ylsulfonylmethyl)benzonitrile is sourced from PubChem (CID 82181326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).