4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile

C20H18N4O3S — CID 133466185

IUPAC4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H18N4O3S/c1-15(25)19-7-4-17(14-22)12-20(19)23-8-10-24(11-9-23)28(26,27)18-5-2-16(13-21)3-6-18/h2-7,12H,8-11H2,1H3
InChIKeyKZFALMUUHMWXHZ-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.14
Rot. Bonds4

About 4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile

4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile (PubChem CID 133466185) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
PubChem CID133466185
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H18N4O3S/c1-15(25)19-7-4-17(14-22)12-20(19)23-8-10-24(11-9-23)28(26,27)18-5-2-16(13-21)3-6-18/h2-7,12H,8-11H2,1H3
InChIKeyKZFALMUUHMWXHZ-UHFFFAOYSA-N
XLogP2.14
TPSA105.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26541847
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3436716
N-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]methanesulfonamide
CID 133466308
4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile
CID 106669906
4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27329948
4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 133396512
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-5-bromobenzonitrile
CID 133451292
4-acetyl-3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]benzonitrile
CID 133456096
N-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 133456016
4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile
CID 798190
3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26541846

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile (CID 133466185) is 4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile is CC(=O)c1ccc(C#N)cc1N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile?
The InChIKey is KZFALMUUHMWXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-15(25)19-7-4-17(14-22)12-20(19)23-8-10-24(11-9-23)28(26,27)18-5-2-16(13-21)3-6-18/h2-7,12H,8-11H2,1H3.
What are the key properties of 4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile?
4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile has a molecular weight of 394.46 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 133466185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).