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

C12H14N2O5S — CID 63607350

IUPAC3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
SMILESCC1C(=O)NCCN1S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H14N2O5S/c1-8-11(15)13-5-6-14(8)20(18,19)10-4-2-3-9(7-10)12(16)17/h2-4,7-8H,5-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyXJGZURLTQHYBBH-UHFFFAOYSA-N
MW298.32 g/mol
LogP-0.11
Rot. Bonds3

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

3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 63607350) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
PubChem CID63607350
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
SMILESCC1C(=O)NCCN1S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H14N2O5S/c1-8-11(15)13-5-6-14(8)20(18,19)10-4-2-3-9(7-10)12(16)17/h2-4,7-8H,5-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyXJGZURLTQHYBBH-UHFFFAOYSA-N
XLogP-0.11
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide
CID 63361950
2-bromo-5-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 63606843
4-bromo-3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 63606842
4-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzamide
CID 63606240
4-(3-acetylphenyl)sulfonyl-3-(2-fluorophenyl)piperazin-2-one
CID 110657138
5-(2-methyl-3-oxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 63607534
3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79189026
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 167493964
3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid
CID 141107133
4-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one
CID 63362640
3-piperazin-1-ylsulfonylbenzoic acid
CID 18801880
4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-methylpiperazin-2-one
CID 63362855

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid (CID 63607350) is 3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid is CC1C(=O)NCCN1S(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is XJGZURLTQHYBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-8-11(15)13-5-6-14(8)20(18,19)10-4-2-3-9(7-10)12(16)17/h2-4,7-8H,5-6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid?
3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid has a molecular weight of 298.32 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 63607350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).