1-[(2,4-dimethylphenyl)sulfonylmethyl]piperazine

C13H20N2O2S — CID 117036957

IUPAC1-[(2,4-dimethylphenyl)sulfonylmethyl]piperazine
SMILESCc1ccc(S(=O)(=O)CN2CCNCC2)c(C)c1
InChIInChI=1S/C13H20N2O2S/c1-11-3-4-13(12(2)9-11)18(16,17)10-15-7-5-14-6-8-15/h3-4,9,14H,5-8,10H2,1-2H3
InChIKeyGKGBOCLYUCFTQJ-UHFFFAOYSA-N
MW268.38 g/mol
LogP0.94
Rot. Bonds3

About 1-[(2,4-dimethylphenyl)sulfonylmethyl]piperazine

1-[(2,4-dimethylphenyl)sulfonylmethyl]piperazine (PubChem CID 117036957) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)sulfonylmethyl]piperazine.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)sulfonylmethyl]piperazine
PubChem CID117036957
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-[(2,4-dimethylphenyl)sulfonylmethyl]piperazine
SMILESCc1ccc(S(=O)(=O)CN2CCNCC2)c(C)c1
InChIInChI=1S/C13H20N2O2S/c1-11-3-4-13(12(2)9-11)18(16,17)10-15-7-5-14-6-8-15/h3-4,9,14H,5-8,10H2,1-2H3
InChIKeyGKGBOCLYUCFTQJ-UHFFFAOYSA-N
XLogP0.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methylphenyl)sulfonylmethyl]piperazine
CID 117036961
1-[2-(5-methyl-2-methylsulfonylphenyl)ethyl]piperazine
CID 82264703
3-[(2,4-dimethylphenyl)sulfonylmethyl]azetidine
CID 117032073
1-[2-(2,4-dimethylphenyl)sulfinylethyl]piperazine
CID 112741724
1-[(2-ethyl-5-methylphenyl)methyl]piperazine
CID 117311481
1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane
CID 175127443
1-(2,5-dimethylphenyl)sulfonylpiperazine;hydrochloride
CID 119961871
4-methyl-2-piperazin-1-ylbenzenesulfonic acid
CID 86209737
2,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778792
2-(2,4-dimethylphenyl)sulfonylethanethiol
CID 117036897
1-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064821
N-butyl-2,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934409

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)sulfonylmethyl]piperazine?
The IUPAC name of 1-[(2,4-dimethylphenyl)sulfonylmethyl]piperazine (CID 117036957) is 1-[(2,4-dimethylphenyl)sulfonylmethyl]piperazine.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)sulfonylmethyl]piperazine?
The canonical SMILES for 1-[(2,4-dimethylphenyl)sulfonylmethyl]piperazine is Cc1ccc(S(=O)(=O)CN2CCNCC2)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)sulfonylmethyl]piperazine?
The InChIKey is GKGBOCLYUCFTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-11-3-4-13(12(2)9-11)18(16,17)10-15-7-5-14-6-8-15/h3-4,9,14H,5-8,10H2,1-2H3.
What are the key properties of 1-[(2,4-dimethylphenyl)sulfonylmethyl]piperazine?
1-[(2,4-dimethylphenyl)sulfonylmethyl]piperazine has a molecular weight of 268.38 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)sulfonylmethyl]piperazine is sourced from PubChem (CID 117036957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).