(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile

C13H16FN3O2S — CID 8749222

IUPAC(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
SMILESC[C@@H](C#N)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C13H16FN3O2S/c1-11(10-15)16-6-8-17(9-7-16)20(18,19)13-5-3-2-4-12(13)14/h2-5,11H,6-9H2,1H3/t11-/m0/s1
InChIKeyHWBFYIFRNLPUFI-NSHDSACASA-N
MW297.35 g/mol
LogP1.04
Rot. Bonds3

About (2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile

(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile (PubChem CID 8749222) has the molecular formula C13H16FN3O2S and a molecular weight of 297.35 g/mol. Its IUPAC name is (2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
PubChem CID8749222
Molecular FormulaC13H16FN3O2S
Molecular Weight297.35 g/mol
Exact Mass297.09
IUPAC Name(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
SMILESC[C@@H](C#N)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C13H16FN3O2S/c1-11(10-15)16-6-8-17(9-7-16)20(18,19)13-5-3-2-4-12(13)14/h2-5,11H,6-9H2,1H3/t11-/m0/s1
InChIKeyHWBFYIFRNLPUFI-NSHDSACASA-N
XLogP1.04
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 60673369
(2S)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8797022
(2R)-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8748361
(2R)-N-(3-cyanophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 2526343
(2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8744775
1-(2-fluorophenyl)sulfonyl-4-(3-methylbutyl)piperazine;hydrochloride
CID 163331835
(2R)-N-benzhydryl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 41119753
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 60641755
(2R)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide
CID 9493537
(2S)-N-(4-fluorophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 8512740
1-(2-fluorophenyl)sulfonyl-4-thiophen-2-ylsulfonylpiperazine
CID 51169067
(2R)-N-ethyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide
CID 8690029

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile?
The IUPAC name of (2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile (CID 8749222) is (2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile.
What is the SMILES notation for (2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile?
The canonical SMILES for (2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile is C[C@@H](C#N)N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of (2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile?
The InChIKey is HWBFYIFRNLPUFI-NSHDSACASA-N. The full InChI is InChI=1S/C13H16FN3O2S/c1-11(10-15)16-6-8-17(9-7-16)20(18,19)13-5-3-2-4-12(13)14/h2-5,11H,6-9H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile?
(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile has a molecular weight of 297.35 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile is sourced from PubChem (CID 8749222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).