4-[3-(2-piperidin-4-ylethylsulfonyl)prop-1-enyl]benzonitrile

C17H22N2O2S — CID 174476683

IUPAC4-[3-(2-piperidin-4-ylethylsulfonyl)prop-1-enyl]benzonitrile
SMILESN#Cc1ccc(C=CCS(=O)(=O)CCC2CCNCC2)cc1
InChIInChI=1S/C17H22N2O2S/c18-14-17-5-3-15(4-6-17)2-1-12-22(20,21)13-9-16-7-10-19-11-8-16/h1-6,16,19H,7-13H2
InChIKeyIVNAWLQCRZVSJG-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.38
Rot. Bonds6

About 4-[3-(2-piperidin-4-ylethylsulfonyl)prop-1-enyl]benzonitrile

4-[3-(2-piperidin-4-ylethylsulfonyl)prop-1-enyl]benzonitrile (PubChem CID 174476683) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 4-[3-(2-piperidin-4-ylethylsulfonyl)prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-piperidin-4-ylethylsulfonyl)prop-1-enyl]benzonitrile
PubChem CID174476683
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name4-[3-(2-piperidin-4-ylethylsulfonyl)prop-1-enyl]benzonitrile
SMILESN#Cc1ccc(C=CCS(=O)(=O)CCC2CCNCC2)cc1
InChIInChI=1S/C17H22N2O2S/c18-14-17-5-3-15(4-6-17)2-1-12-22(20,21)13-9-16-7-10-19-11-8-16/h1-6,16,19H,7-13H2
InChIKeyIVNAWLQCRZVSJG-UHFFFAOYSA-N
XLogP2.38
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-piperidin-4-ylethylsulfonyl)prop-1-enyl]benzonitrile?
The IUPAC name of 4-[3-(2-piperidin-4-ylethylsulfonyl)prop-1-enyl]benzonitrile (CID 174476683) is 4-[3-(2-piperidin-4-ylethylsulfonyl)prop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[3-(2-piperidin-4-ylethylsulfonyl)prop-1-enyl]benzonitrile?
The canonical SMILES for 4-[3-(2-piperidin-4-ylethylsulfonyl)prop-1-enyl]benzonitrile is N#Cc1ccc(C=CCS(=O)(=O)CCC2CCNCC2)cc1.
What is the InChIKey of 4-[3-(2-piperidin-4-ylethylsulfonyl)prop-1-enyl]benzonitrile?
The InChIKey is IVNAWLQCRZVSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c18-14-17-5-3-15(4-6-17)2-1-12-22(20,21)13-9-16-7-10-19-11-8-16/h1-6,16,19H,7-13H2.
What are the key properties of 4-[3-(2-piperidin-4-ylethylsulfonyl)prop-1-enyl]benzonitrile?
4-[3-(2-piperidin-4-ylethylsulfonyl)prop-1-enyl]benzonitrile has a molecular weight of 318.44 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-piperidin-4-ylethylsulfonyl)prop-1-enyl]benzonitrile is sourced from PubChem (CID 174476683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).