[4-(3-oxopiperazin-1-yl)cyclohexyl] methanesulfonate

C11H20N2O4S — CID 118630310

IUPAC[4-(3-oxopiperazin-1-yl)cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC(N2CCNC(=O)C2)CC1
InChIInChI=1S/C11H20N2O4S/c1-18(15,16)17-10-4-2-9(3-5-10)13-7-6-12-11(14)8-13/h9-10H,2-8H2,1H3,(H,12,14)
InChIKeyNHIYZIYHYDYDKQ-UHFFFAOYSA-N
MW276.36 g/mol
LogP-0.29
Rot. Bonds3

About [4-(3-oxopiperazin-1-yl)cyclohexyl] methanesulfonate

[4-(3-oxopiperazin-1-yl)cyclohexyl] methanesulfonate (PubChem CID 118630310) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is [4-(3-oxopiperazin-1-yl)cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[4-(3-oxopiperazin-1-yl)cyclohexyl] methanesulfonate
PubChem CID118630310
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name[4-(3-oxopiperazin-1-yl)cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC(N2CCNC(=O)C2)CC1
InChIInChI=1S/C11H20N2O4S/c1-18(15,16)17-10-4-2-9(3-5-10)13-7-6-12-11(14)8-13/h9-10H,2-8H2,1H3,(H,12,14)
InChIKeyNHIYZIYHYDYDKQ-UHFFFAOYSA-N
XLogP-0.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-0.29
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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Frequently Asked Questions

What is the IUPAC name of [4-(3-oxopiperazin-1-yl)cyclohexyl] methanesulfonate?
The IUPAC name of [4-(3-oxopiperazin-1-yl)cyclohexyl] methanesulfonate (CID 118630310) is [4-(3-oxopiperazin-1-yl)cyclohexyl] methanesulfonate.
What is the SMILES notation for [4-(3-oxopiperazin-1-yl)cyclohexyl] methanesulfonate?
The canonical SMILES for [4-(3-oxopiperazin-1-yl)cyclohexyl] methanesulfonate is CS(=O)(=O)OC1CCC(N2CCNC(=O)C2)CC1.
What is the InChIKey of [4-(3-oxopiperazin-1-yl)cyclohexyl] methanesulfonate?
The InChIKey is NHIYZIYHYDYDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-18(15,16)17-10-4-2-9(3-5-10)13-7-6-12-11(14)8-13/h9-10H,2-8H2,1H3,(H,12,14).
What are the key properties of [4-(3-oxopiperazin-1-yl)cyclohexyl] methanesulfonate?
[4-(3-oxopiperazin-1-yl)cyclohexyl] methanesulfonate has a molecular weight of 276.36 g/mol, XLogP of -0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-oxopiperazin-1-yl)cyclohexyl] methanesulfonate is sourced from PubChem (CID 118630310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).