3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile

C19H18FN3O3S — CID 26541846

IUPAC3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)c(F)c1
InChIInChI=1S/C19H18FN3O3S/c1-14(24)16-5-6-19(18(20)12-16)22-7-9-23(10-8-22)27(25,26)17-4-2-3-15(11-17)13-21/h2-6,11-12H,7-10H2,1H3
InChIKeyKFNZHKHGXMMPOZ-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.41
Rot. Bonds4

About 3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile

3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 26541846) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID26541846
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Name3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)c(F)c1
InChIInChI=1S/C19H18FN3O3S/c1-14(24)16-5-6-19(18(20)12-16)22-7-9-23(10-8-22)27(25,26)17-4-2-3-15(11-17)13-21/h2-6,11-12H,7-10H2,1H3
InChIKeyKFNZHKHGXMMPOZ-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-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26541847
4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile
CID 798190
1-[3-fluoro-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 26541806
1-[3-fluoro-4-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 16574376
1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 26541812
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3714109
4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133465874
3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 3726995
3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3376682
1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 55904136
4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133466185
3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 86928453

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile (CID 26541846) is 3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile is CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)c(F)c1.
What is the InChIKey of 3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is KFNZHKHGXMMPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-14(24)16-5-6-19(18(20)12-16)22-7-9-23(10-8-22)27(25,26)17-4-2-3-15(11-17)13-21/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile?
3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile 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 3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 26541846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).