5-bromo-4-(3-oxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid

C9H9BrN2O6S — CID 62804167

IUPAC5-bromo-4-(3-oxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid
SMILESO=C1CN(S(=O)(=O)c2cc(C(=O)O)oc2Br)CCN1
InChIInChI=1S/C9H9BrN2O6S/c10-8-6(3-5(18-8)9(14)15)19(16,17)12-2-1-11-7(13)4-12/h3H,1-2,4H2,(H,11,13)(H,14,15)
InChIKeyKROLLUGPAYSORG-UHFFFAOYSA-N
MW353.15 g/mol
LogP-0.14
Rot. Bonds3

About 5-bromo-4-(3-oxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid

5-bromo-4-(3-oxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid (PubChem CID 62804167) has the molecular formula C9H9BrN2O6S and a molecular weight of 353.15 g/mol. Its IUPAC name is 5-bromo-4-(3-oxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-(3-oxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid
PubChem CID62804167
Molecular FormulaC9H9BrN2O6S
Molecular Weight353.15 g/mol
Exact Mass351.94
IUPAC Name5-bromo-4-(3-oxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid
SMILESO=C1CN(S(=O)(=O)c2cc(C(=O)O)oc2Br)CCN1
InChIInChI=1S/C9H9BrN2O6S/c10-8-6(3-5(18-8)9(14)15)19(16,17)12-2-1-11-7(13)4-12/h3H,1-2,4H2,(H,11,13)(H,14,15)
InChIKeyKROLLUGPAYSORG-UHFFFAOYSA-N
XLogP-0.14
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.15
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3-oxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid?
The IUPAC name of 5-bromo-4-(3-oxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid (CID 62804167) is 5-bromo-4-(3-oxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-(3-oxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-(3-oxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid is O=C1CN(S(=O)(=O)c2cc(C(=O)O)oc2Br)CCN1.
What is the InChIKey of 5-bromo-4-(3-oxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid?
The InChIKey is KROLLUGPAYSORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O6S/c10-8-6(3-5(18-8)9(14)15)19(16,17)12-2-1-11-7(13)4-12/h3H,1-2,4H2,(H,11,13)(H,14,15).
What are the key properties of 5-bromo-4-(3-oxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid?
5-bromo-4-(3-oxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid has a molecular weight of 353.15 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3-oxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid is sourced from PubChem (CID 62804167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).