4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile

C19H18FN3O3S — CID 133465874

IUPAC4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1
InChIInChI=1S/C19H18FN3O3S/c1-14(24)15-6-7-16(13-21)18(12-15)22-8-10-23(11-9-22)27(25,26)19-5-3-2-4-17(19)20/h2-7,12H,8-11H2,1H3
InChIKeyFDMWDENKFIASCT-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.41
Rot. Bonds4

About 4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile

4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile (PubChem CID 133465874) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
PubChem CID133465874
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Name4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1
InChIInChI=1S/C19H18FN3O3S/c1-14(24)15-6-7-16(13-21)18(12-15)22-8-10-23(11-9-22)27(25,26)19-5-3-2-4-17(19)20/h2-7,12H,8-11H2,1H3
InChIKeyFDMWDENKFIASCT-UHFFFAOYSA-N
XLogP2.41
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile
CID 133465815
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
4-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26541847
3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26541846
4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile
CID 133455928
1-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone
CID 27817240
4-acetyl-2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]benzonitrile
CID 133442826
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-5-bromobenzonitrile
CID 133451292
4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133455861
(2R)-N-(3-cyanophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 2526343
2-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]acetamide
CID 133466533
4-acetyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]benzonitrile
CID 133458273

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile (CID 133465874) is 4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile is CC(=O)c1ccc(C#N)c(N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1.
What is the InChIKey of 4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile?
The InChIKey is FDMWDENKFIASCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-14(24)15-6-7-16(13-21)18(12-15)22-8-10-23(11-9-22)27(25,26)19-5-3-2-4-17(19)20/h2-7,12H,8-11H2,1H3.
What are the key properties of 4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile?
4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile has a molecular weight of 387.44 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 133465874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).