methyl 2-(3,5-dimethylpiperazin-1-yl)sulfonylpropanoate

C10H20N2O4S — CID 63873879

IUPACmethyl 2-(3,5-dimethylpiperazin-1-yl)sulfonylpropanoate
SMILESCOC(=O)C(C)S(=O)(=O)N1CC(C)NC(C)C1
InChIInChI=1S/C10H20N2O4S/c1-7-5-12(6-8(2)11-7)17(14,15)9(3)10(13)16-4/h7-9,11H,5-6H2,1-4H3
InChIKeyCGKDKSCAKWEICE-UHFFFAOYSA-N
MW264.35 g/mol
LogP-0.44
Rot. Bonds3

About methyl 2-(3,5-dimethylpiperazin-1-yl)sulfonylpropanoate

methyl 2-(3,5-dimethylpiperazin-1-yl)sulfonylpropanoate (PubChem CID 63873879) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is methyl 2-(3,5-dimethylpiperazin-1-yl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 2-(3,5-dimethylpiperazin-1-yl)sulfonylpropanoate
PubChem CID63873879
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Namemethyl 2-(3,5-dimethylpiperazin-1-yl)sulfonylpropanoate
SMILESCOC(=O)C(C)S(=O)(=O)N1CC(C)NC(C)C1
InChIInChI=1S/C10H20N2O4S/c1-7-5-12(6-8(2)11-7)17(14,15)9(3)10(13)16-4/h7-9,11H,5-6H2,1-4H3
InChIKeyCGKDKSCAKWEICE-UHFFFAOYSA-N
XLogP-0.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dimethylpiperazin-1-yl)sulfonylpropanoate?
The IUPAC name of methyl 2-(3,5-dimethylpiperazin-1-yl)sulfonylpropanoate (CID 63873879) is methyl 2-(3,5-dimethylpiperazin-1-yl)sulfonylpropanoate.
What is the SMILES notation for methyl 2-(3,5-dimethylpiperazin-1-yl)sulfonylpropanoate?
The canonical SMILES for methyl 2-(3,5-dimethylpiperazin-1-yl)sulfonylpropanoate is COC(=O)C(C)S(=O)(=O)N1CC(C)NC(C)C1.
What is the InChIKey of methyl 2-(3,5-dimethylpiperazin-1-yl)sulfonylpropanoate?
The InChIKey is CGKDKSCAKWEICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-7-5-12(6-8(2)11-7)17(14,15)9(3)10(13)16-4/h7-9,11H,5-6H2,1-4H3.
What are the key properties of methyl 2-(3,5-dimethylpiperazin-1-yl)sulfonylpropanoate?
methyl 2-(3,5-dimethylpiperazin-1-yl)sulfonylpropanoate has a molecular weight of 264.35 g/mol, XLogP of -0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dimethylpiperazin-1-yl)sulfonylpropanoate is sourced from PubChem (CID 63873879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).