ethyl piperazine-1-sulfonate

C6H14N2O3S — CID 57308879

IUPACethyl piperazine-1-sulfonate
SMILESCCOS(=O)(=O)N1CCNCC1
InChIInChI=1S/C6H14N2O3S/c1-2-11-12(9,10)8-5-3-7-4-6-8/h7H,2-6H2,1H3
InChIKeyXNYRVGCSBKMLSH-UHFFFAOYSA-N
MW194.26 g/mol
LogP-0.83
Rot. Bonds3

About ethyl piperazine-1-sulfonate

ethyl piperazine-1-sulfonate (PubChem CID 57308879) has the molecular formula C6H14N2O3S and a molecular weight of 194.26 g/mol. Its IUPAC name is ethyl piperazine-1-sulfonate.

Molecular Properties

Compound Nameethyl piperazine-1-sulfonate
PubChem CID57308879
Molecular FormulaC6H14N2O3S
Molecular Weight194.26 g/mol
Exact Mass194.07
IUPAC Nameethyl piperazine-1-sulfonate
SMILESCCOS(=O)(=O)N1CCNCC1
InChIInChI=1S/C6H14N2O3S/c1-2-11-12(9,10)8-5-3-7-4-6-8/h7H,2-6H2,1H3
InChIKeyXNYRVGCSBKMLSH-UHFFFAOYSA-N
XLogP-0.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl piperazine-1-sulfonate?
The IUPAC name of ethyl piperazine-1-sulfonate (CID 57308879) is ethyl piperazine-1-sulfonate.
What is the SMILES notation for ethyl piperazine-1-sulfonate?
The canonical SMILES for ethyl piperazine-1-sulfonate is CCOS(=O)(=O)N1CCNCC1.
What is the InChIKey of ethyl piperazine-1-sulfonate?
The InChIKey is XNYRVGCSBKMLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O3S/c1-2-11-12(9,10)8-5-3-7-4-6-8/h7H,2-6H2,1H3.
What are the key properties of ethyl piperazine-1-sulfonate?
ethyl piperazine-1-sulfonate has a molecular weight of 194.26 g/mol, XLogP of -0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl piperazine-1-sulfonate is sourced from PubChem (CID 57308879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).