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

C19H18FN3O3S — CID 27329928

IUPAC4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C19H18FN3O3S/c20-17-5-1-15(2-6-17)13-19(24)22-9-11-23(12-10-22)27(25,26)18-7-3-16(14-21)4-8-18/h1-8H,9-13H2
InChIKeyRSKYAFOFLSUTLA-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.77
Rot. Bonds4

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

4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 27329928) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID27329928
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Name4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C19H18FN3O3S/c20-17-5-1-15(2-6-17)13-19(24)22-9-11-23(12-10-22)27(25,26)18-7-3-16(14-21)4-8-18/h1-8H,9-13H2
InChIKeyRSKYAFOFLSUTLA-UHFFFAOYSA-N
XLogP1.77
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154799
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 2664078
4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 4820511
4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27330153
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 62404565
4-[4-(2-cyclopentylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27329941
2-(4-fluorophenyl)-1-[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 55682064
4-[(2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 8924760
4-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 8924756

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile (CID 27329928) is 4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is RSKYAFOFLSUTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c20-17-5-1-15(2-6-17)13-19(24)22-9-11-23(12-10-22)27(25,26)18-7-3-16(14-21)4-8-18/h1-8H,9-13H2.
What are the key properties of 4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 387.44 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 27329928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).