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

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Related Compounds

3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-ethylbenzoic acid
CID 114408300
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
2-methyl-2-[methyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid
CID 119200443
4-ethyl-3-(2-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 43311471
4-(4-tert-butylphenyl)sulfonylpiperazin-2-one
CID 2465157
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
4-[4-(ethylamino)phenyl]sulfonylpiperazin-2-one
CID 62144052
4-ethyl-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 43542006
(4-ethyl-3-morpholin-4-ylsulfonylphenyl)-morpholin-4-ylmethanone
CID 43058655
N-(2-amino-2-methylpropyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119630422
5-bromo-4-(3-oxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid
CID 62804167
4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid
CID 120703077

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).