methyl 2-(4-methylsulfonylpiperazin-1-yl)acetate

C8H16N2O4S — CID 17376147

IUPACmethyl 2-(4-methylsulfonylpiperazin-1-yl)acetate
SMILESCOC(=O)CN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C8H16N2O4S/c1-14-8(11)7-9-3-5-10(6-4-9)15(2,12)13/h3-7H2,1-2H3
InChIKeyDWBLLGYJCUGREK-UHFFFAOYSA-N
MW236.29 g/mol
LogP-1.26
Rot. Bonds3

About methyl 2-(4-methylsulfonylpiperazin-1-yl)acetate

methyl 2-(4-methylsulfonylpiperazin-1-yl)acetate (PubChem CID 17376147) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is methyl 2-(4-methylsulfonylpiperazin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-methylsulfonylpiperazin-1-yl)acetate
PubChem CID17376147
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Namemethyl 2-(4-methylsulfonylpiperazin-1-yl)acetate
SMILESCOC(=O)CN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C8H16N2O4S/c1-14-8(11)7-9-3-5-10(6-4-9)15(2,12)13/h3-7H2,1-2H3
InChIKeyDWBLLGYJCUGREK-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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylsulfonylpiperazin-1-yl)acetate?
The IUPAC name of methyl 2-(4-methylsulfonylpiperazin-1-yl)acetate (CID 17376147) is methyl 2-(4-methylsulfonylpiperazin-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-methylsulfonylpiperazin-1-yl)acetate?
The canonical SMILES for methyl 2-(4-methylsulfonylpiperazin-1-yl)acetate is COC(=O)CN1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of methyl 2-(4-methylsulfonylpiperazin-1-yl)acetate?
The InChIKey is DWBLLGYJCUGREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-14-8(11)7-9-3-5-10(6-4-9)15(2,12)13/h3-7H2,1-2H3.
What are the key properties of methyl 2-(4-methylsulfonylpiperazin-1-yl)acetate?
methyl 2-(4-methylsulfonylpiperazin-1-yl)acetate 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 methyl 2-(4-methylsulfonylpiperazin-1-yl)acetate is sourced from PubChem (CID 17376147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).