2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile

C11H12FN3O2S — CID 63287823

IUPAC2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile
SMILESN#Cc1cc(S(=O)(=O)N2CCNCC2)ccc1F
InChIInChI=1S/C11H12FN3O2S/c12-11-2-1-10(7-9(11)8-13)18(16,17)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2
InChIKeyNJXMNMOFZVGBQB-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.29
Rot. Bonds2

About 2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile

2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile (PubChem CID 63287823) has the molecular formula C11H12FN3O2S and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile
PubChem CID63287823
Molecular FormulaC11H12FN3O2S
Molecular Weight269.30 g/mol
Exact Mass269.06
IUPAC Name2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile
SMILESN#Cc1cc(S(=O)(=O)N2CCNCC2)ccc1F
InChIInChI=1S/C11H12FN3O2S/c12-11-2-1-10(7-9(11)8-13)18(16,17)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2
InChIKeyNJXMNMOFZVGBQB-UHFFFAOYSA-N
XLogP0.29
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride
CID 119963361
5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-2-fluorobenzonitrile
CID 63262428
5-piperazin-1-ylsulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 120999057
5-(4-aminopiperidin-1-yl)sulfonyl-2-fluorobenzonitrile
CID 63288398
1-(3-cyano-4-fluorophenyl)sulfonyl-4-methylpiperidine-4-carbonitrile
CID 103990292
2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
CID 119969888
2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile
CID 115752147
5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-fluorobenzonitrile
CID 115683060
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzonitrile
CID 63239382
1-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepane
CID 43361733
1-(3-fluoro-4-methylphenyl)sulfonylpiperazine;hydrochloride
CID 119961493
2-fluoro-5-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667524

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile?
The IUPAC name of 2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile (CID 63287823) is 2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile.
What is the SMILES notation for 2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile?
The canonical SMILES for 2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile is N#Cc1cc(S(=O)(=O)N2CCNCC2)ccc1F.
What is the InChIKey of 2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile?
The InChIKey is NJXMNMOFZVGBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2S/c12-11-2-1-10(7-9(11)8-13)18(16,17)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2.
What are the key properties of 2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile?
2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile has a molecular weight of 269.30 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile is sourced from PubChem (CID 63287823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).