2-(4-ethylpiperazin-1-yl)-6-methylsulfanylbenzoic acid

C14H20N2O2S — CID 113386120

IUPAC2-(4-ethylpiperazin-1-yl)-6-methylsulfanylbenzoic acid
SMILESCCN1CCN(c2cccc(SC)c2C(=O)O)CC1
InChIInChI=1S/C14H20N2O2S/c1-3-15-7-9-16(10-8-15)11-5-4-6-12(19-2)13(11)14(17)18/h4-6H,3,7-10H2,1-2H3,(H,17,18)
InChIKeyCFUZHZDAROQOKC-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.25
Rot. Bonds4

About 2-(4-ethylpiperazin-1-yl)-6-methylsulfanylbenzoic acid

2-(4-ethylpiperazin-1-yl)-6-methylsulfanylbenzoic acid (PubChem CID 113386120) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-6-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-6-methylsulfanylbenzoic acid
PubChem CID113386120
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-(4-ethylpiperazin-1-yl)-6-methylsulfanylbenzoic acid
SMILESCCN1CCN(c2cccc(SC)c2C(=O)O)CC1
InChIInChI=1S/C14H20N2O2S/c1-3-15-7-9-16(10-8-15)11-5-4-6-12(19-2)13(11)14(17)18/h4-6H,3,7-10H2,1-2H3,(H,17,18)
InChIKeyCFUZHZDAROQOKC-UHFFFAOYSA-N
XLogP2.25
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylpiperazin-1-yl)-6-fluorobenzoic acid
CID 79522441
2-(4,4-dimethylpiperidin-1-yl)-6-methylsulfanylbenzoic acid
CID 113386164
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988492
azane;2-(4-benzylpiperazin-1-yl)-6-fluorobenzoic acid
CID 174394059
methoxyethane;1-[4-(2-methylsulfanylphenyl)piperazin-1-yl]ethanone
CID 144655686
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
3-(4-ethylpiperazin-1-yl)-2-fluorobenzonitrile
CID 57448035
2-(4-butan-2-ylpiperazin-1-yl)-6-chlorobenzoic acid
CID 62773833
2-chloro-6-(4-ethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76945319
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 46056295
2-acetyl-6-(4-ethylpiperazin-1-yl)benzonitrile
CID 67532887

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-6-methylsulfanylbenzoic acid?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-6-methylsulfanylbenzoic acid (CID 113386120) is 2-(4-ethylpiperazin-1-yl)-6-methylsulfanylbenzoic acid.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-6-methylsulfanylbenzoic acid?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-6-methylsulfanylbenzoic acid is CCN1CCN(c2cccc(SC)c2C(=O)O)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-6-methylsulfanylbenzoic acid?
The InChIKey is CFUZHZDAROQOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-3-15-7-9-16(10-8-15)11-5-4-6-12(19-2)13(11)14(17)18/h4-6H,3,7-10H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-ethylpiperazin-1-yl)-6-methylsulfanylbenzoic acid?
2-(4-ethylpiperazin-1-yl)-6-methylsulfanylbenzoic acid has a molecular weight of 280.39 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-6-methylsulfanylbenzoic acid is sourced from PubChem (CID 113386120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).