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

C12H13BrN2O5S — CID 63606843

IUPAC2-bromo-5-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
SMILESCC1C(=O)NCCN1S(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C12H13BrN2O5S/c1-7-11(16)14-4-5-15(7)21(19,20)8-2-3-10(13)9(6-8)12(17)18/h2-3,6-7H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyQIGBTYBSUAENJC-UHFFFAOYSA-N
MW377.22 g/mol
LogP0.66
Rot. Bonds3

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

2-bromo-5-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 63606843) has the molecular formula C12H13BrN2O5S and a molecular weight of 377.22 g/mol. Its IUPAC name is 2-bromo-5-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
PubChem CID63606843
Molecular FormulaC12H13BrN2O5S
Molecular Weight377.22 g/mol
Exact Mass375.97
IUPAC Name2-bromo-5-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
SMILESCC1C(=O)NCCN1S(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C12H13BrN2O5S/c1-7-11(16)14-4-5-15(7)21(19,20)8-2-3-10(13)9(6-8)12(17)18/h2-3,6-7H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyQIGBTYBSUAENJC-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

4-bromo-3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 63606842
4-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one
CID 63362640
3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 63607350
4-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzamide
CID 63606240
3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide
CID 63361950
2-bromo-5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 102956749
4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-methylpiperazin-2-one
CID 63362855
5-(2-methyl-3-oxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 63607534
2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412
4-[4-(2-aminoethyl)phenyl]sulfonyl-3-methylpiperazin-2-one
CID 63606437
2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 63164658
2-bromo-5-(3,5-diethylpiperidin-1-yl)sulfonylbenzoic acid
CID 20505851

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2-bromo-5-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid (CID 63606843) is 2-bromo-5-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-bromo-5-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-bromo-5-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid is CC1C(=O)NCCN1S(=O)(=O)c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is QIGBTYBSUAENJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O5S/c1-7-11(16)14-4-5-15(7)21(19,20)8-2-3-10(13)9(6-8)12(17)18/h2-3,6-7H,4-5H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-bromo-5-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid?
2-bromo-5-(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 2-bromo-5-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 63606843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).