2-(4-ethylpiperazin-1-yl)ethanesulfonic acid

C8H18N2O3S — CID 18991377

IUPAC2-(4-ethylpiperazin-1-yl)ethanesulfonic acid
SMILESCCN1CCN(CCS(=O)(=O)O)CC1
InChIInChI=1S/C8H18N2O3S/c1-2-9-3-5-10(6-4-9)7-8-14(11,12)13/h2-8H2,1H3,(H,11,12,13)
InChIKeyFBYWOXONUWOMPQ-UHFFFAOYSA-N
MW222.31 g/mol
LogP-0.49
Rot. Bonds4

About 2-(4-ethylpiperazin-1-yl)ethanesulfonic acid

2-(4-ethylpiperazin-1-yl)ethanesulfonic acid (PubChem CID 18991377) has the molecular formula C8H18N2O3S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)ethanesulfonic acid
PubChem CID18991377
Molecular FormulaC8H18N2O3S
Molecular Weight222.31 g/mol
Exact Mass222.10
IUPAC Name2-(4-ethylpiperazin-1-yl)ethanesulfonic acid
SMILESCCN1CCN(CCS(=O)(=O)O)CC1
InChIInChI=1S/C8H18N2O3S/c1-2-9-3-5-10(6-4-9)7-8-14(11,12)13/h2-8H2,1H3,(H,11,12,13)
InChIKeyFBYWOXONUWOMPQ-UHFFFAOYSA-N
XLogP-0.49
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)ethanesulfonic acid?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)ethanesulfonic acid (CID 18991377) is 2-(4-ethylpiperazin-1-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)ethanesulfonic acid?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)ethanesulfonic acid is CCN1CCN(CCS(=O)(=O)O)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)ethanesulfonic acid?
The InChIKey is FBYWOXONUWOMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O3S/c1-2-9-3-5-10(6-4-9)7-8-14(11,12)13/h2-8H2,1H3,(H,11,12,13).
What are the key properties of 2-(4-ethylpiperazin-1-yl)ethanesulfonic acid?
2-(4-ethylpiperazin-1-yl)ethanesulfonic acid has a molecular weight of 222.31 g/mol, XLogP of -0.49, 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)ethanesulfonic acid is sourced from PubChem (CID 18991377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).