methyl 3-(4-prop-2-enylsulfonylpiperazin-1-yl)propanoate

C11H20N2O4S — CID 115536242

IUPACmethyl 3-(4-prop-2-enylsulfonylpiperazin-1-yl)propanoate
SMILESC=CCS(=O)(=O)N1CCN(CCC(=O)OC)CC1
InChIInChI=1S/C11H20N2O4S/c1-3-10-18(15,16)13-8-6-12(7-9-13)5-4-11(14)17-2/h3H,1,4-10H2,2H3
InChIKeyZUQYJVOIPNZXSZ-UHFFFAOYSA-N
MW276.36 g/mol
LogP-0.32
Rot. Bonds6

About methyl 3-(4-prop-2-enylsulfonylpiperazin-1-yl)propanoate

methyl 3-(4-prop-2-enylsulfonylpiperazin-1-yl)propanoate (PubChem CID 115536242) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 3-(4-prop-2-enylsulfonylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-prop-2-enylsulfonylpiperazin-1-yl)propanoate
PubChem CID115536242
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Namemethyl 3-(4-prop-2-enylsulfonylpiperazin-1-yl)propanoate
SMILESC=CCS(=O)(=O)N1CCN(CCC(=O)OC)CC1
InChIInChI=1S/C11H20N2O4S/c1-3-10-18(15,16)13-8-6-12(7-9-13)5-4-11(14)17-2/h3H,1,4-10H2,2H3
InChIKeyZUQYJVOIPNZXSZ-UHFFFAOYSA-N
XLogP-0.32
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-prop-2-enylsulfonylpiperazin-1-yl)propanoate?
The IUPAC name of methyl 3-(4-prop-2-enylsulfonylpiperazin-1-yl)propanoate (CID 115536242) is methyl 3-(4-prop-2-enylsulfonylpiperazin-1-yl)propanoate.
What is the SMILES notation for methyl 3-(4-prop-2-enylsulfonylpiperazin-1-yl)propanoate?
The canonical SMILES for methyl 3-(4-prop-2-enylsulfonylpiperazin-1-yl)propanoate is C=CCS(=O)(=O)N1CCN(CCC(=O)OC)CC1.
What is the InChIKey of methyl 3-(4-prop-2-enylsulfonylpiperazin-1-yl)propanoate?
The InChIKey is ZUQYJVOIPNZXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-3-10-18(15,16)13-8-6-12(7-9-13)5-4-11(14)17-2/h3H,1,4-10H2,2H3.
What are the key properties of methyl 3-(4-prop-2-enylsulfonylpiperazin-1-yl)propanoate?
methyl 3-(4-prop-2-enylsulfonylpiperazin-1-yl)propanoate has a molecular weight of 276.36 g/mol, XLogP of -0.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-prop-2-enylsulfonylpiperazin-1-yl)propanoate is sourced from PubChem (CID 115536242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).