ethyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate

C15H20N2O5S — CID 3841623

IUPACethyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20N2O5S/c1-3-22-14(18)10-13-15(19)16-8-9-17(13)23(20,21)12-6-4-11(2)5-7-12/h4-7,13H,3,8-10H2,1-2H3,(H,16,19)
InChIKeyABTLAACYLHXSCX-UHFFFAOYSA-N
MW340.40 g/mol
LogP0.44
Rot. Bonds5

About ethyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate

ethyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate (PubChem CID 3841623) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is ethyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
PubChem CID3841623
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Nameethyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20N2O5S/c1-3-22-14(18)10-13-15(19)16-8-9-17(13)23(20,21)12-6-4-11(2)5-7-12/h4-7,13H,3,8-10H2,1-2H3,(H,16,19)
InChIKeyABTLAACYLHXSCX-UHFFFAOYSA-N
XLogP0.44
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate (CID 3841623) is ethyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate is CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate?
The InChIKey is ABTLAACYLHXSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-3-22-14(18)10-13-15(19)16-8-9-17(13)23(20,21)12-6-4-11(2)5-7-12/h4-7,13H,3,8-10H2,1-2H3,(H,16,19).
What are the key properties of ethyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate?
ethyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate has a molecular weight of 340.40 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 3841623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).