1-(3-chloro-2-fluorophenyl)sulfonylpiperazine-2-carbonitrile

C11H11ClFN3O2S — CID 79091763

IUPAC1-(3-chloro-2-fluorophenyl)sulfonylpiperazine-2-carbonitrile
SMILESN#CC1CNCCN1S(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C11H11ClFN3O2S/c12-9-2-1-3-10(11(9)13)19(17,18)16-5-4-15-7-8(16)6-14/h1-3,8,15H,4-5,7H2
InChIKeyVXFNMYZZUMQTIU-UHFFFAOYSA-N
MW303.75 g/mol
LogP0.97
Rot. Bonds2

About 1-(3-chloro-2-fluorophenyl)sulfonylpiperazine-2-carbonitrile

1-(3-chloro-2-fluorophenyl)sulfonylpiperazine-2-carbonitrile (PubChem CID 79091763) has the molecular formula C11H11ClFN3O2S and a molecular weight of 303.75 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)sulfonylpiperazine-2-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)sulfonylpiperazine-2-carbonitrile
PubChem CID79091763
Molecular FormulaC11H11ClFN3O2S
Molecular Weight303.75 g/mol
Exact Mass303.02
IUPAC Name1-(3-chloro-2-fluorophenyl)sulfonylpiperazine-2-carbonitrile
SMILESN#CC1CNCCN1S(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C11H11ClFN3O2S/c12-9-2-1-3-10(11(9)13)19(17,18)16-5-4-15-7-8(16)6-14/h1-3,8,15H,4-5,7H2
InChIKeyVXFNMYZZUMQTIU-UHFFFAOYSA-N
XLogP0.97
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dichlorophenyl)sulfonylpiperazine-2-carbonitrile
CID 79091610
1-(3-chloro-4-fluorophenyl)sulfonylpiperazine-2-carbonitrile
CID 79091604
1-(2-chloro-4-methylphenyl)sulfonylpiperazine-2-carbonitrile
CID 79091756
1-(5-fluoro-2-methylphenyl)sulfonylpiperazine-2-carbonitrile
CID 79092149
1-(3-chloro-2-fluorophenyl)sulfonyl-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120763415
1-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonitrile
CID 79095235
1-(3-chloro-4-methoxyphenyl)sulfonylpiperazine-2-carbonitrile
CID 79091219
(2S)-1-(2-fluoro-3-methylphenyl)sulfonyl-2-methylpiperazine
CID 99838369
1-(4-fluoro-3-nitrophenyl)sulfonylpiperazine-2-carbonitrile
CID 79095219
(2R)-1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperazine
CID 82755095
1-(3-chloro-2-fluorophenyl)sulfonyl-1,7-diazaspiro[3.5]nonane
CID 172895154
1-(5-cyanothiophen-2-yl)sulfonylpiperazine-2-carbonitrile
CID 106272927

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)sulfonylpiperazine-2-carbonitrile?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)sulfonylpiperazine-2-carbonitrile (CID 79091763) is 1-(3-chloro-2-fluorophenyl)sulfonylpiperazine-2-carbonitrile.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)sulfonylpiperazine-2-carbonitrile?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)sulfonylpiperazine-2-carbonitrile is N#CC1CNCCN1S(=O)(=O)c1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)sulfonylpiperazine-2-carbonitrile?
The InChIKey is VXFNMYZZUMQTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O2S/c12-9-2-1-3-10(11(9)13)19(17,18)16-5-4-15-7-8(16)6-14/h1-3,8,15H,4-5,7H2.
What are the key properties of 1-(3-chloro-2-fluorophenyl)sulfonylpiperazine-2-carbonitrile?
1-(3-chloro-2-fluorophenyl)sulfonylpiperazine-2-carbonitrile has a molecular weight of 303.75 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)sulfonylpiperazine-2-carbonitrile is sourced from PubChem (CID 79091763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).