2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile

C14H17N3O2S — CID 9255054

IUPAC2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile
SMILESC=CCN1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C14H17N3O2S/c1-2-7-16-8-10-17(11-9-16)20(18,19)14-6-4-3-5-13(14)12-15/h2-6H,1,7-11H2
InChIKeyVLSABFQIVJLBOG-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.05
Rot. Bonds4

About 2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile

2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile (PubChem CID 9255054) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile
PubChem CID9255054
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile
SMILESC=CCN1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C14H17N3O2S/c1-2-7-16-8-10-17(11-9-16)20(18,19)14-6-4-3-5-13(14)12-15/h2-6H,1,7-11H2
InChIKeyVLSABFQIVJLBOG-UHFFFAOYSA-N
XLogP1.05
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9240005
2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4846784
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 51294854
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286837
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
(2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylpropanamide
CID 40758746
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 38506453
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 17456022
2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305969
2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678207
2-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 8559446
2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 86916728

Frequently Asked Questions

What is the IUPAC name of 2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile (CID 9255054) is 2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile is C=CCN1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of 2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile?
The InChIKey is VLSABFQIVJLBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-2-7-16-8-10-17(11-9-16)20(18,19)14-6-4-3-5-13(14)12-15/h2-6H,1,7-11H2.
What are the key properties of 2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile?
2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile has a molecular weight of 291.38 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 9255054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).