4-ethyl-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid

C13H16N2O5S — CID 43311495

IUPAC4-ethyl-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)N1CCNC(=O)C1
InChIInChI=1S/C13H16N2O5S/c1-2-9-3-4-10(13(17)18)7-11(9)21(19,20)15-6-5-14-12(16)8-15/h3-4,7H,2,5-6,8H2,1H3,(H,14,16)(H,17,18)
InChIKeyYFVMLRKFYDNISF-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.07
Rot. Bonds4

About 4-ethyl-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid

4-ethyl-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 43311495) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-ethyl-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-ethyl-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid
PubChem CID43311495
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name4-ethyl-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)N1CCNC(=O)C1
InChIInChI=1S/C13H16N2O5S/c1-2-9-3-4-10(13(17)18)7-11(9)21(19,20)15-6-5-14-12(16)8-15/h3-4,7H,2,5-6,8H2,1H3,(H,14,16)(H,17,18)
InChIKeyYFVMLRKFYDNISF-UHFFFAOYSA-N
XLogP0.07
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-ethyl-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid 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 4-ethyl-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 4-ethyl-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid (CID 43311495) is 4-ethyl-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-ethyl-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-ethyl-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)N1CCNC(=O)C1.
What is the InChIKey of 4-ethyl-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is YFVMLRKFYDNISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-2-9-3-4-10(13(17)18)7-11(9)21(19,20)15-6-5-14-12(16)8-15/h3-4,7H,2,5-6,8H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 4-ethyl-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid?
4-ethyl-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid has a molecular weight of 312.35 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 43311495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).