2-(4-chlorophenyl)sulfonyl-3-piperidin-1-ylprop-2-enenitrile

C14H15ClN2O2S — CID 3765089

IUPAC2-(4-chlorophenyl)sulfonyl-3-piperidin-1-ylprop-2-enenitrile
SMILESN#CC(=CN1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O2S/c15-12-4-6-13(7-5-12)20(18,19)14(10-16)11-17-8-2-1-3-9-17/h4-7,11H,1-3,8-9H2
InChIKeyVWPISDGKZOXAIT-UHFFFAOYSA-N
MW310.81 g/mol
LogP2.96
Rot. Bonds3

About 2-(4-chlorophenyl)sulfonyl-3-piperidin-1-ylprop-2-enenitrile

2-(4-chlorophenyl)sulfonyl-3-piperidin-1-ylprop-2-enenitrile (PubChem CID 3765089) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-3-piperidin-1-ylprop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-3-piperidin-1-ylprop-2-enenitrile
PubChem CID3765089
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name2-(4-chlorophenyl)sulfonyl-3-piperidin-1-ylprop-2-enenitrile
SMILESN#CC(=CN1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O2S/c15-12-4-6-13(7-5-12)20(18,19)14(10-16)11-17-8-2-1-3-9-17/h4-7,11H,1-3,8-9H2
InChIKeyVWPISDGKZOXAIT-UHFFFAOYSA-N
XLogP2.96
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-piperidin-1-ylprop-2-enenitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-piperidin-1-ylprop-2-enenitrile (CID 3765089) is 2-(4-chlorophenyl)sulfonyl-3-piperidin-1-ylprop-2-enenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-3-piperidin-1-ylprop-2-enenitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-3-piperidin-1-ylprop-2-enenitrile is N#CC(=CN1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-3-piperidin-1-ylprop-2-enenitrile?
The InChIKey is VWPISDGKZOXAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c15-12-4-6-13(7-5-12)20(18,19)14(10-16)11-17-8-2-1-3-9-17/h4-7,11H,1-3,8-9H2.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-3-piperidin-1-ylprop-2-enenitrile?
2-(4-chlorophenyl)sulfonyl-3-piperidin-1-ylprop-2-enenitrile has a molecular weight of 310.81 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-3-piperidin-1-ylprop-2-enenitrile is sourced from PubChem (CID 3765089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).