2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetic acid

C7H12N2O5S — CID 28706045

IUPAC2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetic acid
SMILESCS(=O)(=O)N1CCN(C(=O)C(=O)O)CC1
InChIInChI=1S/C7H12N2O5S/c1-15(13,14)9-4-2-8(3-5-9)6(10)7(11)12/h2-5H2,1H3,(H,11,12)
InChIKeyQMWATLUCTFYKMF-UHFFFAOYSA-N
MW236.25 g/mol
LogP-1.83
Rot. Bonds1

About 2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetic acid

2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetic acid (PubChem CID 28706045) has the molecular formula C7H12N2O5S and a molecular weight of 236.25 g/mol. Its IUPAC name is 2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetic acid
PubChem CID28706045
Molecular FormulaC7H12N2O5S
Molecular Weight236.25 g/mol
Exact Mass236.05
IUPAC Name2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetic acid
SMILESCS(=O)(=O)N1CCN(C(=O)C(=O)O)CC1
InChIInChI=1S/C7H12N2O5S/c1-15(13,14)9-4-2-8(3-5-9)6(10)7(11)12/h2-5H2,1H3,(H,11,12)
InChIKeyQMWATLUCTFYKMF-UHFFFAOYSA-N
XLogP-1.83
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-1.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetic acid?
The IUPAC name of 2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetic acid (CID 28706045) is 2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetic acid is CS(=O)(=O)N1CCN(C(=O)C(=O)O)CC1.
What is the InChIKey of 2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetic acid?
The InChIKey is QMWATLUCTFYKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O5S/c1-15(13,14)9-4-2-8(3-5-9)6(10)7(11)12/h2-5H2,1H3,(H,11,12).
What are the key properties of 2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetic acid?
2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetic acid has a molecular weight of 236.25 g/mol, XLogP of -1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetic acid is sourced from PubChem (CID 28706045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).