5-bromo-2-fluoro-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid

C11H10BrFN2O5S — CID 43244355

IUPAC5-bromo-2-fluoro-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid
SMILESO=C1CN(S(=O)(=O)c2cc(Br)cc(C(=O)O)c2F)CCN1
InChIInChI=1S/C11H10BrFN2O5S/c12-6-3-7(11(17)18)10(13)8(4-6)21(19,20)15-2-1-14-9(16)5-15/h3-4H,1-2,5H2,(H,14,16)(H,17,18)
InChIKeyOVFPXPKNKLJDIL-UHFFFAOYSA-N
MW381.18 g/mol
LogP0.41
Rot. Bonds3

About 5-bromo-2-fluoro-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid

5-bromo-2-fluoro-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 43244355) has the molecular formula C11H10BrFN2O5S and a molecular weight of 381.18 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid
PubChem CID43244355
Molecular FormulaC11H10BrFN2O5S
Molecular Weight381.18 g/mol
Exact Mass379.95
IUPAC Name5-bromo-2-fluoro-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid
SMILESO=C1CN(S(=O)(=O)c2cc(Br)cc(C(=O)O)c2F)CCN1
InChIInChI=1S/C11H10BrFN2O5S/c12-6-3-7(11(17)18)10(13)8(4-6)21(19,20)15-2-1-14-9(16)5-15/h3-4H,1-2,5H2,(H,14,16)(H,17,18)
InChIKeyOVFPXPKNKLJDIL-UHFFFAOYSA-N
XLogP0.41
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 5-bromo-2-fluoro-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid (CID 43244355) is 5-bromo-2-fluoro-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 5-bromo-2-fluoro-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 5-bromo-2-fluoro-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid is O=C1CN(S(=O)(=O)c2cc(Br)cc(C(=O)O)c2F)CCN1.
What is the InChIKey of 5-bromo-2-fluoro-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is OVFPXPKNKLJDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2O5S/c12-6-3-7(11(17)18)10(13)8(4-6)21(19,20)15-2-1-14-9(16)5-15/h3-4H,1-2,5H2,(H,14,16)(H,17,18).
What are the key properties of 5-bromo-2-fluoro-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid?
5-bromo-2-fluoro-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid has a molecular weight of 381.18 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 43244355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).