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

C11H12N2O5S — CID 16768021

IUPAC3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid
SMILESO=C1CN(S(=O)(=O)c2cccc(C(=O)O)c2)CCN1
InChIInChI=1S/C11H12N2O5S/c14-10-7-13(5-4-12-10)19(17,18)9-3-1-2-8(6-9)11(15)16/h1-3,6H,4-5,7H2,(H,12,14)(H,15,16)
InChIKeyDUNOHUAXGDZSLY-UHFFFAOYSA-N
MW284.29 g/mol
LogP-0.49
Rot. Bonds3

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

3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 16768021) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is 3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid
PubChem CID16768021
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid
SMILESO=C1CN(S(=O)(=O)c2cccc(C(=O)O)c2)CCN1
InChIInChI=1S/C11H12N2O5S/c14-10-7-13(5-4-12-10)19(17,18)9-3-1-2-8(6-9)11(15)16/h1-3,6H,4-5,7H2,(H,12,14)(H,15,16)
InChIKeyDUNOHUAXGDZSLY-UHFFFAOYSA-N
XLogP-0.49
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid (CID 16768021) is 3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid is O=C1CN(S(=O)(=O)c2cccc(C(=O)O)c2)CCN1.
What is the InChIKey of 3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is DUNOHUAXGDZSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5S/c14-10-7-13(5-4-12-10)19(17,18)9-3-1-2-8(6-9)11(15)16/h1-3,6H,4-5,7H2,(H,12,14)(H,15,16).
What are the key properties of 3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid?
3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid has a molecular weight of 284.29 g/mol, XLogP of -0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 16768021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).