[2-(4-methylpiperazin-1-yl)-2-oxoethyl] methanesulfonate

C8H16N2O4S — CID 58168392

IUPAC[2-(4-methylpiperazin-1-yl)-2-oxoethyl] methanesulfonate
SMILESCN1CCN(C(=O)COS(C)(=O)=O)CC1
InChIInChI=1S/C8H16N2O4S/c1-9-3-5-10(6-4-9)8(11)7-14-15(2,12)13/h3-7H2,1-2H3
InChIKeyZXOCXECCUJGXGY-UHFFFAOYSA-N
MW236.29 g/mol
LogP-1.26
Rot. Bonds3

About [2-(4-methylpiperazin-1-yl)-2-oxoethyl] methanesulfonate

[2-(4-methylpiperazin-1-yl)-2-oxoethyl] methanesulfonate (PubChem CID 58168392) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)-2-oxoethyl] methanesulfonate.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)-2-oxoethyl] methanesulfonate
PubChem CID58168392
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name[2-(4-methylpiperazin-1-yl)-2-oxoethyl] methanesulfonate
SMILESCN1CCN(C(=O)COS(C)(=O)=O)CC1
InChIInChI=1S/C8H16N2O4S/c1-9-3-5-10(6-4-9)8(11)7-14-15(2,12)13/h3-7H2,1-2H3
InChIKeyZXOCXECCUJGXGY-UHFFFAOYSA-N
XLogP-1.26
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-1.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] methanesulfonate?
The IUPAC name of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] methanesulfonate (CID 58168392) is [2-(4-methylpiperazin-1-yl)-2-oxoethyl] methanesulfonate.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)-2-oxoethyl] methanesulfonate?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)-2-oxoethyl] methanesulfonate is CN1CCN(C(=O)COS(C)(=O)=O)CC1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] methanesulfonate?
The InChIKey is ZXOCXECCUJGXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-9-3-5-10(6-4-9)8(11)7-14-15(2,12)13/h3-7H2,1-2H3.
What are the key properties of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] methanesulfonate?
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] methanesulfonate has a molecular weight of 236.29 g/mol, XLogP of -1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)-2-oxoethyl] methanesulfonate is sourced from PubChem (CID 58168392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).