2-(4-methylpiperazin-1-yl)sulfonylacetic acid;hydrochloride

C7H15ClN2O4S — CID 50988500

IUPAC2-(4-methylpiperazin-1-yl)sulfonylacetic acid;hydrochloride
SMILESCN1CCN(S(=O)(=O)CC(=O)O)CC1.Cl
InChIInChI=1S/C7H14N2O4S.ClH/c1-8-2-4-9(5-3-8)14(12,13)6-7(10)11;/h2-6H2,1H3,(H,10,11);1H
InChIKeyHOTNLUYZYRORAT-UHFFFAOYSA-N
MW258.73 g/mol
LogP-0.93
Rot. Bonds3

About 2-(4-methylpiperazin-1-yl)sulfonylacetic acid;hydrochloride

2-(4-methylpiperazin-1-yl)sulfonylacetic acid;hydrochloride (PubChem CID 50988500) has the molecular formula C7H15ClN2O4S and a molecular weight of 258.73 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)sulfonylacetic acid;hydrochloride.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)sulfonylacetic acid;hydrochloride
PubChem CID50988500
Molecular FormulaC7H15ClN2O4S
Molecular Weight258.73 g/mol
Exact Mass258.04
IUPAC Name2-(4-methylpiperazin-1-yl)sulfonylacetic acid;hydrochloride
SMILESCN1CCN(S(=O)(=O)CC(=O)O)CC1.Cl
InChIInChI=1S/C7H14N2O4S.ClH/c1-8-2-4-9(5-3-8)14(12,13)6-7(10)11;/h2-6H2,1H3,(H,10,11);1H
InChIKeyHOTNLUYZYRORAT-UHFFFAOYSA-N
XLogP-0.93
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)sulfonylacetic acid;hydrochloride?
The IUPAC name of 2-(4-methylpiperazin-1-yl)sulfonylacetic acid;hydrochloride (CID 50988500) is 2-(4-methylpiperazin-1-yl)sulfonylacetic acid;hydrochloride.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)sulfonylacetic acid;hydrochloride?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)sulfonylacetic acid;hydrochloride is CN1CCN(S(=O)(=O)CC(=O)O)CC1.Cl.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)sulfonylacetic acid;hydrochloride?
The InChIKey is HOTNLUYZYRORAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O4S.ClH/c1-8-2-4-9(5-3-8)14(12,13)6-7(10)11;/h2-6H2,1H3,(H,10,11);1H.
What are the key properties of 2-(4-methylpiperazin-1-yl)sulfonylacetic acid;hydrochloride?
2-(4-methylpiperazin-1-yl)sulfonylacetic acid;hydrochloride has a molecular weight of 258.73 g/mol, XLogP of -0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)sulfonylacetic acid;hydrochloride is sourced from PubChem (CID 50988500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).