2-(2,5-dioxopiperazin-1-yl)ethyl methanesulfonate

C7H12N2O5S — CID 175098070

IUPAC2-(2,5-dioxopiperazin-1-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN1CC(=O)NCC1=O
InChIInChI=1S/C7H12N2O5S/c1-15(12,13)14-3-2-9-5-6(10)8-4-7(9)11/h2-5H2,1H3,(H,8,10)
InChIKeyJBYHVVZHPNKWGO-UHFFFAOYSA-N
MW236.25 g/mol
LogP-2.08
Rot. Bonds4

About 2-(2,5-dioxopiperazin-1-yl)ethyl methanesulfonate

2-(2,5-dioxopiperazin-1-yl)ethyl methanesulfonate (PubChem CID 175098070) has the molecular formula C7H12N2O5S and a molecular weight of 236.25 g/mol. Its IUPAC name is 2-(2,5-dioxopiperazin-1-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(2,5-dioxopiperazin-1-yl)ethyl methanesulfonate
PubChem CID175098070
Molecular FormulaC7H12N2O5S
Molecular Weight236.25 g/mol
Exact Mass236.05
IUPAC Name2-(2,5-dioxopiperazin-1-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN1CC(=O)NCC1=O
InChIInChI=1S/C7H12N2O5S/c1-15(12,13)14-3-2-9-5-6(10)8-4-7(9)11/h2-5H2,1H3,(H,8,10)
InChIKeyJBYHVVZHPNKWGO-UHFFFAOYSA-N
XLogP-2.08
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-2.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(N-methylmethylsulfonamido)-N-(4-morpholinobut-2-yn-1-yl)acetamide
CID 71792713
4-(Methylsulfonyl)piperazin-2-one
CID 13190468
N-(2-oxo-2-piperazin-1-ylethyl)methanesulfonamide
CID 28708791
1-Methylsulfonylpiperazin-2-one
CID 53893468
[4-[2-(Methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate
CID 58776126
N-(2-morpholin-4-yl-2-oxoethyl)methanesulfonamide
CID 84358639
2-(4-Methyl-3-oxopiperazin-1-yl)ethyl methanesulfonate
CID 86647671
[(2R)-6-oxopiperazin-2-yl]methyl methanesulfonate
CID 88150751
(6-Oxopiperazin-2-yl)methyl methanesulfonate
CID 88150752
(2-Oxo-2-piperazin-1-ylethyl) methanesulfonate
CID 89034071
N-methylsulfonyl-2-morpholin-4-ylacetamide
CID 89504369
2-[Bis[2-(methylamino)-2-oxoethyl]amino]ethyl methanesulfonate
CID 89771710

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopiperazin-1-yl)ethyl methanesulfonate?
The IUPAC name of 2-(2,5-dioxopiperazin-1-yl)ethyl methanesulfonate (CID 175098070) is 2-(2,5-dioxopiperazin-1-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(2,5-dioxopiperazin-1-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(2,5-dioxopiperazin-1-yl)ethyl methanesulfonate is CS(=O)(=O)OCCN1CC(=O)NCC1=O.
What is the InChIKey of 2-(2,5-dioxopiperazin-1-yl)ethyl methanesulfonate?
The InChIKey is JBYHVVZHPNKWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O5S/c1-15(12,13)14-3-2-9-5-6(10)8-4-7(9)11/h2-5H2,1H3,(H,8,10).
What are the key properties of 2-(2,5-dioxopiperazin-1-yl)ethyl methanesulfonate?
2-(2,5-dioxopiperazin-1-yl)ethyl methanesulfonate has a molecular weight of 236.25 g/mol, XLogP of -2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopiperazin-1-yl)ethyl methanesulfonate is sourced from PubChem (CID 175098070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).