3-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethoxy]benzonitrile

C21H21N3O4S — CID 9333265

IUPAC3-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethoxy]benzonitrile
SMILESN#Cc1cccc(OCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C21H21N3O4S/c22-16-19-7-4-8-20(15-19)28-17-21(25)23-10-12-24(13-11-23)29(26,27)14-9-18-5-2-1-3-6-18/h1-9,14-15H,10-13,17H2/b14-9+
InChIKeyQXFHCHRYLPHSRV-NTEUORMPSA-N
MW411.48 g/mol
LogP2.08
Rot. Bonds6

About 3-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethoxy]benzonitrile

3-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethoxy]benzonitrile (PubChem CID 9333265) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethoxy]benzonitrile
PubChem CID9333265
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name3-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethoxy]benzonitrile
SMILESN#Cc1cccc(OCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C21H21N3O4S/c22-16-19-7-4-8-20(15-19)28-17-21(25)23-10-12-24(13-11-23)29(26,27)14-9-18-5-2-1-3-6-18/h1-9,14-15H,10-13,17H2/b14-9+
InChIKeyQXFHCHRYLPHSRV-NTEUORMPSA-N
XLogP2.08
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethoxy]benzonitrile with MolForge

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Related Compounds

3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 46488193
2-(2-fluorophenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 2579941
2-ethoxy-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 9496780
3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 22263976
2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 16583538
2-(3-methoxyphenyl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone
CID 78568583
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]benzonitrile
CID 2435532
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone
CID 4779705
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
1-[4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]-5-phenylpenta-1,4-dien-3-one
CID 175377895
3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one
CID 4795383

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 3-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethoxy]benzonitrile (CID 9333265) is 3-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethoxy]benzonitrile is N#Cc1cccc(OCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1.
What is the InChIKey of 3-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethoxy]benzonitrile?
The InChIKey is QXFHCHRYLPHSRV-NTEUORMPSA-N. The full InChI is InChI=1S/C21H21N3O4S/c22-16-19-7-4-8-20(15-19)28-17-21(25)23-10-12-24(13-11-23)29(26,27)14-9-18-5-2-1-3-6-18/h1-9,14-15H,10-13,17H2/b14-9+.
What are the key properties of 3-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethoxy]benzonitrile?
3-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethoxy]benzonitrile has a molecular weight of 411.48 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 9333265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).