1-(3-chloro-4-fluorophenyl)sulfonylpiperazine-2-carbonitrile

C11H11ClFN3O2S — CID 79091604

IUPAC1-(3-chloro-4-fluorophenyl)sulfonylpiperazine-2-carbonitrile
SMILESN#CC1CNCCN1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClFN3O2S/c12-10-5-9(1-2-11(10)13)19(17,18)16-4-3-15-7-8(16)6-14/h1-2,5,8,15H,3-4,7H2
InChIKeyACMARXDZIGFTGL-UHFFFAOYSA-N
MW303.75 g/mol
LogP0.97
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)sulfonylpiperazine-2-carbonitrile

1-(3-chloro-4-fluorophenyl)sulfonylpiperazine-2-carbonitrile (PubChem CID 79091604) has the molecular formula C11H11ClFN3O2S and a molecular weight of 303.75 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)sulfonylpiperazine-2-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)sulfonylpiperazine-2-carbonitrile
PubChem CID79091604
Molecular FormulaC11H11ClFN3O2S
Molecular Weight303.75 g/mol
Exact Mass303.02
IUPAC Name1-(3-chloro-4-fluorophenyl)sulfonylpiperazine-2-carbonitrile
SMILESN#CC1CNCCN1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClFN3O2S/c12-10-5-9(1-2-11(10)13)19(17,18)16-4-3-15-7-8(16)6-14/h1-2,5,8,15H,3-4,7H2
InChIKeyACMARXDZIGFTGL-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

Analyze 1-(3-chloro-4-fluorophenyl)sulfonylpiperazine-2-carbonitrile 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

1-(4-fluoro-3-nitrophenyl)sulfonylpiperazine-2-carbonitrile
CID 79095219
1-(3-chloro-4-methoxyphenyl)sulfonylpiperazine-2-carbonitrile
CID 79091219
1-(3-chloro-4-fluorophenyl)sulfonyl-2-methylpiperazine
CID 62672089
1-(3-chloro-2-fluorophenyl)sulfonylpiperazine-2-carbonitrile
CID 79091763
1-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonitrile
CID 79095235
1-(2,3-dichlorophenyl)sulfonylpiperazine-2-carbonitrile
CID 79091610
1-(2-chloro-4-methylphenyl)sulfonylpiperazine-2-carbonitrile
CID 79091756
5-(2-cyanopiperazin-1-yl)sulfonyl-2-methylbenzamide
CID 79095352
1-(5-fluoro-2-methylphenyl)sulfonylpiperazine-2-carbonitrile
CID 79092149
methyl 4-(2-cyanopiperazin-1-yl)sulfonylbenzoate
CID 79095226
2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
CID 119969888
1-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepane
CID 43361733

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonylpiperazine-2-carbonitrile?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonylpiperazine-2-carbonitrile (CID 79091604) is 1-(3-chloro-4-fluorophenyl)sulfonylpiperazine-2-carbonitrile.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)sulfonylpiperazine-2-carbonitrile?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)sulfonylpiperazine-2-carbonitrile is N#CC1CNCCN1S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)sulfonylpiperazine-2-carbonitrile?
The InChIKey is ACMARXDZIGFTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O2S/c12-10-5-9(1-2-11(10)13)19(17,18)16-4-3-15-7-8(16)6-14/h1-2,5,8,15H,3-4,7H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)sulfonylpiperazine-2-carbonitrile?
1-(3-chloro-4-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-4-fluorophenyl)sulfonylpiperazine-2-carbonitrile is sourced from PubChem (CID 79091604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).