4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile

C17H16FN3O2S — CID 798190

IUPAC4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C17H16FN3O2S/c18-16-12-14(13-19)6-7-17(16)20-8-10-21(11-9-20)24(22,23)15-4-2-1-3-5-15/h1-7,12H,8-11H2
InChIKeyZLRRDKIDYWBDRB-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.21
Rot. Bonds3

About 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile

4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile (PubChem CID 798190) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile
PubChem CID798190
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C17H16FN3O2S/c18-16-12-14(13-19)6-7-17(16)20-8-10-21(11-9-20)24(22,23)15-4-2-1-3-5-15/h1-7,12H,8-11H2
InChIKeyZLRRDKIDYWBDRB-UHFFFAOYSA-N
XLogP2.21
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26541847
3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26541846
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 4314377
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile
CID 43656981
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3714109
4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133466185
3-bromo-4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133407955
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 69370902
2-fluoro-6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 9025126
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3436716
3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 62663101

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile (CID 798190) is 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile is N#Cc1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(F)c1.
What is the InChIKey of 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile?
The InChIKey is ZLRRDKIDYWBDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c18-16-12-14(13-19)6-7-17(16)20-8-10-21(11-9-20)24(22,23)15-4-2-1-3-5-15/h1-7,12H,8-11H2.
What are the key properties of 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile?
4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile has a molecular weight of 345.40 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 798190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).