4-bromo-3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid

C12H13BrN2O5S — CID 63606842

IUPAC4-bromo-3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
SMILESCC1C(=O)NCCN1S(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H13BrN2O5S/c1-7-11(16)14-4-5-15(7)21(19,20)10-6-8(12(17)18)2-3-9(10)13/h2-3,6-7H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyWIYMZQWASLUTCR-UHFFFAOYSA-N
MW377.22 g/mol
LogP0.66
Rot. Bonds3

About 4-bromo-3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid

4-bromo-3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 63606842) has the molecular formula C12H13BrN2O5S and a molecular weight of 377.22 g/mol. Its IUPAC name is 4-bromo-3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
PubChem CID63606842
Molecular FormulaC12H13BrN2O5S
Molecular Weight377.22 g/mol
Exact Mass375.97
IUPAC Name4-bromo-3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
SMILESCC1C(=O)NCCN1S(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H13BrN2O5S/c1-7-11(16)14-4-5-15(7)21(19,20)10-6-8(12(17)18)2-3-9(10)13/h2-3,6-7H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyWIYMZQWASLUTCR-UHFFFAOYSA-N
XLogP0.66
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

EM 240
CID 156373
4-Bromo-3-diethylsulfamoylbenzoic acid
CID 767901
4-Bromo-3-(piperidine-1-sulfonyl)-benzoic acid
CID 767902
3-((3-Oxopiperazin-1-yl)sulfonyl)benzoic acid
CID 16768021
4-[(3-Oxopiperazin-1-yl)sulfonyl]benzoic acid
CID 16768478
4-Bromo-3-[(4-methylpiperidin-1-yl)sulfonyl]benzoic acid
CID 1068478
4-Bromo-3-[(isopropylamino)sulfonyl]benzoic acid
CID 977920
2-Fluoro-5-(3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 25699501
4-Fluoro-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 25706593
5-Bromo-2-fluoro-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 43244355
5-Bromo-2-fluoro-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43310526
5-Bromo-2-fluoro-3-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43375019

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 4-bromo-3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid (CID 63606842) is 4-bromo-3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-bromo-3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-bromo-3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid is CC1C(=O)NCCN1S(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is WIYMZQWASLUTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O5S/c1-7-11(16)14-4-5-15(7)21(19,20)10-6-8(12(17)18)2-3-9(10)13/h2-3,6-7H,4-5H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 4-bromo-3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid?
4-bromo-3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid has a molecular weight of 377.22 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 63606842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).