1-(2-chloro-4-methylphenyl)sulfonylpiperazine-2-carbonitrile

C12H14ClN3O2S — CID 79091756

IUPAC1-(2-chloro-4-methylphenyl)sulfonylpiperazine-2-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCNCC2C#N)c(Cl)c1
InChIInChI=1S/C12H14ClN3O2S/c1-9-2-3-12(11(13)6-9)19(17,18)16-5-4-15-8-10(16)7-14/h2-3,6,10,15H,4-5,8H2,1H3
InChIKeyCQIFKLJAOYDGAY-UHFFFAOYSA-N
MW299.78 g/mol
LogP1.13
Rot. Bonds2

About 1-(2-chloro-4-methylphenyl)sulfonylpiperazine-2-carbonitrile

1-(2-chloro-4-methylphenyl)sulfonylpiperazine-2-carbonitrile (PubChem CID 79091756) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)sulfonylpiperazine-2-carbonitrile.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)sulfonylpiperazine-2-carbonitrile
PubChem CID79091756
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name1-(2-chloro-4-methylphenyl)sulfonylpiperazine-2-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCNCC2C#N)c(Cl)c1
InChIInChI=1S/C12H14ClN3O2S/c1-9-2-3-12(11(13)6-9)19(17,18)16-5-4-15-8-10(16)7-14/h2-3,6,10,15H,4-5,8H2,1H3
InChIKeyCQIFKLJAOYDGAY-UHFFFAOYSA-N
XLogP1.13
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperazine
CID 62672958
(2S)-1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717060
1-(2,3-dichlorophenyl)sulfonylpiperazine-2-carbonitrile
CID 79091610
1-(3-chloro-2-fluorophenyl)sulfonylpiperazine-2-carbonitrile
CID 79091763
1-(5-fluoro-2-methylphenyl)sulfonylpiperazine-2-carbonitrile
CID 79092149
1-(3-chloro-4-fluorophenyl)sulfonylpiperazine-2-carbonitrile
CID 79091604
1-(3-chloro-4-methoxyphenyl)sulfonylpiperazine-2-carbonitrile
CID 79091219
5-(2-cyanopiperazin-1-yl)sulfonyl-2-methylbenzamide
CID 79095352
5-(2-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212787
1-(2-chloro-4-methylphenyl)sulfonyl-2,6-dimethylpiperazine
CID 63911398
1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazine-2-carbonitrile
CID 103415236
4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 82755462

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)sulfonylpiperazine-2-carbonitrile?
The IUPAC name of 1-(2-chloro-4-methylphenyl)sulfonylpiperazine-2-carbonitrile (CID 79091756) is 1-(2-chloro-4-methylphenyl)sulfonylpiperazine-2-carbonitrile.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)sulfonylpiperazine-2-carbonitrile?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)sulfonylpiperazine-2-carbonitrile is Cc1ccc(S(=O)(=O)N2CCNCC2C#N)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)sulfonylpiperazine-2-carbonitrile?
The InChIKey is CQIFKLJAOYDGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-9-2-3-12(11(13)6-9)19(17,18)16-5-4-15-8-10(16)7-14/h2-3,6,10,15H,4-5,8H2,1H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)sulfonylpiperazine-2-carbonitrile?
1-(2-chloro-4-methylphenyl)sulfonylpiperazine-2-carbonitrile has a molecular weight of 299.78 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)sulfonylpiperazine-2-carbonitrile is sourced from PubChem (CID 79091756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).