3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile

C13H16FN3O2S — CID 8966713

IUPAC3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C13H16FN3O2S/c14-12-3-1-4-13(11-12)20(18,19)17-9-7-16(8-10-17)6-2-5-15/h1,3-4,11H,2,6-10H2
InChIKeyKBAQKZHPFMYDAQ-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.05
Rot. Bonds4

About 3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile

3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile (PubChem CID 8966713) has the molecular formula C13H16FN3O2S and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
PubChem CID8966713
Molecular FormulaC13H16FN3O2S
Molecular Weight297.35 g/mol
Exact Mass297.09
IUPAC Name3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C13H16FN3O2S/c14-12-3-1-4-13(11-12)20(18,19)17-9-7-16(8-10-17)6-2-5-15/h1,3-4,11H,2,6-10H2
InChIKeyKBAQKZHPFMYDAQ-UHFFFAOYSA-N
XLogP1.05
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide
CID 100653397
1-(3-fluorophenyl)sulfonyl-4-(3-phenylpropyl)piperazine
CID 55439469
2-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8966684
(2R)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 97039313
3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 4122071
1-[2-(3-chlorophenoxy)ethyl]-4-(3-fluorophenyl)sulfonylpiperazine
CID 18082849
1-(3-fluorophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazine;hydrochloride
CID 163331829
1-(3,4-dichlorophenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 55352199
3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidine-2-thione
CID 18133827
1-(3-fluorophenyl)sulfonyl-4-(naphthalen-2-ylmethyl)piperazine
CID 6734618
(1R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 9248169
N-(3-fluorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 4824691

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile (CID 8966713) is 3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile is N#CCCN1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile?
The InChIKey is KBAQKZHPFMYDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2S/c14-12-3-1-4-13(11-12)20(18,19)17-9-7-16(8-10-17)6-2-5-15/h1,3-4,11H,2,6-10H2.
What are the key properties of 3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile?
3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile has a molecular weight of 297.35 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile is sourced from PubChem (CID 8966713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).