5-fluoro-2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]benzonitrile

C13H16FN3O2S — CID 75445341

IUPAC5-fluoro-2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]benzonitrile
SMILESC[C@H]1CN(c2ccc(F)cc2C#N)CCN1S(C)(=O)=O
InChIInChI=1S/C13H16FN3O2S/c1-10-9-16(5-6-17(10)20(2,18)19)13-4-3-12(14)7-11(13)8-15/h3-4,7,10H,5-6,9H2,1-2H3/t10-/m0/s1
InChIKeyVCROFXGCFIZRAQ-JTQLQIEISA-N
MW297.36 g/mol
LogP1.17
Rot. Bonds2

About 5-fluoro-2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]benzonitrile

5-fluoro-2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]benzonitrile (PubChem CID 75445341) has the molecular formula C13H16FN3O2S and a molecular weight of 297.36 g/mol. Its IUPAC name is 5-fluoro-2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]benzonitrile
PubChem CID75445341
Molecular FormulaC13H16FN3O2S
Molecular Weight297.36 g/mol
Exact Mass297.09
IUPAC Name5-fluoro-2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]benzonitrile
SMILESC[C@H]1CN(c2ccc(F)cc2C#N)CCN1S(C)(=O)=O
InChIInChI=1S/C13H16FN3O2S/c1-10-9-16(5-6-17(10)20(2,18)19)13-4-3-12(14)7-11(13)8-15/h3-4,7,10H,5-6,9H2,1-2H3/t10-/m0/s1
InChIKeyVCROFXGCFIZRAQ-JTQLQIEISA-N
XLogP1.17
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-methylsulfonylpiperazine
CID 91101131
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
5-fluoro-2-(3-methoxypyrrolidin-1-yl)benzonitrile
CID 103533377
5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile
CID 63668185
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile
CID 79025974
6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyridine-2-carbonitrile
CID 86814552
3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylbenzoic acid
CID 57418319
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile
CID 79025973
5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile
CID 63667343
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-fluorobenzonitrile
CID 113284896
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine
CID 87494212
2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]benzonitrile?
The IUPAC name of 5-fluoro-2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]benzonitrile (CID 75445341) is 5-fluoro-2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]benzonitrile is C[C@H]1CN(c2ccc(F)cc2C#N)CCN1S(C)(=O)=O.
What is the InChIKey of 5-fluoro-2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]benzonitrile?
The InChIKey is VCROFXGCFIZRAQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16FN3O2S/c1-10-9-16(5-6-17(10)20(2,18)19)13-4-3-12(14)7-11(13)8-15/h3-4,7,10H,5-6,9H2,1-2H3/t10-/m0/s1.
What are the key properties of 5-fluoro-2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]benzonitrile?
5-fluoro-2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]benzonitrile has a molecular weight of 297.36 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 75445341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).