2-piperazin-1-ylsulfonylacetic acid

C6H12N2O4S — CID 61358186

IUPAC2-piperazin-1-ylsulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)N1CCNCC1
InChIInChI=1S/C6H12N2O4S/c9-6(10)5-13(11,12)8-3-1-7-2-4-8/h7H,1-5H2,(H,9,10)
InChIKeyBCHLNLIGDZWGIA-UHFFFAOYSA-N
MW208.24 g/mol
LogP-1.69
Rot. Bonds3

About 2-piperazin-1-ylsulfonylacetic acid

2-piperazin-1-ylsulfonylacetic acid (PubChem CID 61358186) has the molecular formula C6H12N2O4S and a molecular weight of 208.24 g/mol. Its IUPAC name is 2-piperazin-1-ylsulfonylacetic acid.

Molecular Properties

Compound Name2-piperazin-1-ylsulfonylacetic acid
PubChem CID61358186
Molecular FormulaC6H12N2O4S
Molecular Weight208.24 g/mol
Exact Mass208.05
IUPAC Name2-piperazin-1-ylsulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)N1CCNCC1
InChIInChI=1S/C6H12N2O4S/c9-6(10)5-13(11,12)8-3-1-7-2-4-8/h7H,1-5H2,(H,9,10)
InChIKeyBCHLNLIGDZWGIA-UHFFFAOYSA-N
XLogP-1.69
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 5-1.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ylsulfonylacetic acid?
The IUPAC name of 2-piperazin-1-ylsulfonylacetic acid (CID 61358186) is 2-piperazin-1-ylsulfonylacetic acid.
What is the SMILES notation for 2-piperazin-1-ylsulfonylacetic acid?
The canonical SMILES for 2-piperazin-1-ylsulfonylacetic acid is O=C(O)CS(=O)(=O)N1CCNCC1.
What is the InChIKey of 2-piperazin-1-ylsulfonylacetic acid?
The InChIKey is BCHLNLIGDZWGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O4S/c9-6(10)5-13(11,12)8-3-1-7-2-4-8/h7H,1-5H2,(H,9,10).
What are the key properties of 2-piperazin-1-ylsulfonylacetic acid?
2-piperazin-1-ylsulfonylacetic acid has a molecular weight of 208.24 g/mol, XLogP of -1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylsulfonylacetic acid is sourced from PubChem (CID 61358186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).