1-hydroxyethyl 2-piperazin-1-ylethanesulfonate

C8H18N2O4S — CID 87469546

IUPAC1-hydroxyethyl 2-piperazin-1-ylethanesulfonate
SMILESCC(O)OS(=O)(=O)CCN1CCNCC1
InChIInChI=1S/C8H18N2O4S/c1-8(11)14-15(12,13)7-6-10-4-2-9-3-5-10/h8-9,11H,2-7H2,1H3
InChIKeyXANTVQXOIJHHNN-UHFFFAOYSA-N
MW238.31 g/mol
LogP-1.42
Rot. Bonds5

About 1-hydroxyethyl 2-piperazin-1-ylethanesulfonate

1-hydroxyethyl 2-piperazin-1-ylethanesulfonate (PubChem CID 87469546) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-hydroxyethyl 2-piperazin-1-ylethanesulfonate.

Molecular Properties

Compound Name1-hydroxyethyl 2-piperazin-1-ylethanesulfonate
PubChem CID87469546
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Name1-hydroxyethyl 2-piperazin-1-ylethanesulfonate
SMILESCC(O)OS(=O)(=O)CCN1CCNCC1
InChIInChI=1S/C8H18N2O4S/c1-8(11)14-15(12,13)7-6-10-4-2-9-3-5-10/h8-9,11H,2-7H2,1H3
InChIKeyXANTVQXOIJHHNN-UHFFFAOYSA-N
XLogP-1.42
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-piperazin-1-ylethanesulfonamide
CID 54595802
dihydroxy-methyl-(2-piperazin-1-ylethyl)-λ4-sulfane
CID 145139146
4-piperazin-1-ylbutan-2-ol;dihydrochloride
CID 141116403
2-piperazin-1-ylethanesulfonamide;hydrochloride
CID 86611202
propan-2-yl 2-thiomorpholin-4-ylethanesulfonate
CID 140941096
N-(1-methoxy-3-methylbutan-2-yl)-2-piperazin-1-ylethanesulfonamide
CID 65048551
N-(1-methylsulfonylpropan-2-yl)-2-piperazin-1-ylethanesulfonamide
CID 64643816
N-pentan-2-yl-2-piperazin-1-ylethanesulfonamide
CID 54973633
propan-2-yl N-(3-piperazin-1-ylpropylsulfamoyl)carbamate
CID 114461831
2-piperazin-1-yl-N-(2,3,3-trimethylbutyl)ethanesulfonamide
CID 83144360
3-hydroxy-1-piperazin-1-ylbutane-2-sulfonic acid
CID 87724398
[3-methyl-1-(2-piperazin-1-ylethylsulfonyl)pyrrolidin-2-yl]methanol
CID 102782226

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl 2-piperazin-1-ylethanesulfonate?
The IUPAC name of 1-hydroxyethyl 2-piperazin-1-ylethanesulfonate (CID 87469546) is 1-hydroxyethyl 2-piperazin-1-ylethanesulfonate.
What is the SMILES notation for 1-hydroxyethyl 2-piperazin-1-ylethanesulfonate?
The canonical SMILES for 1-hydroxyethyl 2-piperazin-1-ylethanesulfonate is CC(O)OS(=O)(=O)CCN1CCNCC1.
What is the InChIKey of 1-hydroxyethyl 2-piperazin-1-ylethanesulfonate?
The InChIKey is XANTVQXOIJHHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4S/c1-8(11)14-15(12,13)7-6-10-4-2-9-3-5-10/h8-9,11H,2-7H2,1H3.
What are the key properties of 1-hydroxyethyl 2-piperazin-1-ylethanesulfonate?
1-hydroxyethyl 2-piperazin-1-ylethanesulfonate has a molecular weight of 238.31 g/mol, XLogP of -1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl 2-piperazin-1-ylethanesulfonate is sourced from PubChem (CID 87469546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).