4-[4-[2-(N-ethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile

C21H24N4O3S — CID 55838179

IUPAC4-[4-[2-(N-ethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCCN(CC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccccc1
InChIInChI=1S/C21H24N4O3S/c1-2-23(19-6-4-3-5-7-19)17-21(26)24-12-14-25(15-13-24)29(27,28)20-10-8-18(16-22)9-11-20/h3-11H,2,12-15,17H2,1H3
InChIKeyJQYTZJFBBUTFOU-UHFFFAOYSA-N
MW412.52 g/mol
LogP1.92
Rot. Bonds6

About 4-[4-[2-(N-ethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile

4-[4-[2-(N-ethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 55838179) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-[4-[2-(N-ethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[2-(N-ethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID55838179
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name4-[4-[2-(N-ethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCCN(CC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccccc1
InChIInChI=1S/C21H24N4O3S/c1-2-23(19-6-4-3-5-7-19)17-21(26)24-12-14-25(15-13-24)29(27,28)20-10-8-18(16-22)9-11-20/h3-11H,2,12-15,17H2,1H3
InChIKeyJQYTZJFBBUTFOU-UHFFFAOYSA-N
XLogP1.92
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(N-ethylanilino)ethanone
CID 55437561
2-(N-ethylanilino)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55437581
2-[4-[2-(N-ethyl-3,5-dimethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 52690471
1-(azepan-1-yl)-2-(N-ethylanilino)ethanone
CID 54808944
4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 41283435
4-[4-(2-cyclopentylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27329941
4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27329928
4-(benzenesulfonyl)-N-[3-(N-ethylanilino)propyl]piperazine-1-carboxamide
CID 52570210
4-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27330276
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4820388
4-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile
CID 18120074

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(N-ethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[2-(N-ethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile (CID 55838179) is 4-[4-[2-(N-ethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[2-(N-ethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[2-(N-ethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile is CCN(CC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccccc1.
What is the InChIKey of 4-[4-[2-(N-ethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is JQYTZJFBBUTFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-2-23(19-6-4-3-5-7-19)17-21(26)24-12-14-25(15-13-24)29(27,28)20-10-8-18(16-22)9-11-20/h3-11H,2,12-15,17H2,1H3.
What are the key properties of 4-[4-[2-(N-ethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
4-[4-[2-(N-ethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 412.52 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(N-ethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 55838179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).