5-(3,5-dioxopiperazin-1-yl)sulfonyl-2-hydroxybenzoic acid

C11H10N2O7S — CID 66085075

IUPAC5-(3,5-dioxopiperazin-1-yl)sulfonyl-2-hydroxybenzoic acid
SMILESO=C1CN(S(=O)(=O)c2ccc(O)c(C(=O)O)c2)CC(=O)N1
InChIInChI=1S/C11H10N2O7S/c14-8-2-1-6(3-7(8)11(17)18)21(19,20)13-4-9(15)12-10(16)5-13/h1-3,14H,4-5H2,(H,17,18)(H,12,15,16)
InChIKeyVHYNWADFTCABCC-UHFFFAOYSA-N
MW314.28 g/mol
LogP-1.26
Rot. Bonds3

About 5-(3,5-dioxopiperazin-1-yl)sulfonyl-2-hydroxybenzoic acid

5-(3,5-dioxopiperazin-1-yl)sulfonyl-2-hydroxybenzoic acid (PubChem CID 66085075) has the molecular formula C11H10N2O7S and a molecular weight of 314.28 g/mol. Its IUPAC name is 5-(3,5-dioxopiperazin-1-yl)sulfonyl-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-(3,5-dioxopiperazin-1-yl)sulfonyl-2-hydroxybenzoic acid
PubChem CID66085075
Molecular FormulaC11H10N2O7S
Molecular Weight314.28 g/mol
Exact Mass314.02
IUPAC Name5-(3,5-dioxopiperazin-1-yl)sulfonyl-2-hydroxybenzoic acid
SMILESO=C1CN(S(=O)(=O)c2ccc(O)c(C(=O)O)c2)CC(=O)N1
InChIInChI=1S/C11H10N2O7S/c14-8-2-1-6(3-7(8)11(17)18)21(19,20)13-4-9(15)12-10(16)5-13/h1-3,14H,4-5H2,(H,17,18)(H,12,15,16)
InChIKeyVHYNWADFTCABCC-UHFFFAOYSA-N
XLogP-1.26
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid
CID 107215836
2-hydroxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 114408331
disodium;hydride;2-hydroxy-5-sulfobenzoic acid
CID 173215805
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
sodium;hydride;2-hydroxy-5-sulfobenzoic acid;hydrochloride
CID 175438165
5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid
CID 170854611
4-(4-amino-3-fluorophenyl)sulfonylpiperazine-2,6-dione
CID 82843665
4-[(6-oxo-1H-pyridin-3-yl)sulfonyl]piperazine-2,6-dione
CID 66063399
ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate
CID 175240045
2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412
CID 173341839
CID 173341839
4-(2,3-dihydro-1H-indol-6-ylsulfonyl)piperazine-2,6-dione
CID 66062795

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dioxopiperazin-1-yl)sulfonyl-2-hydroxybenzoic acid?
The IUPAC name of 5-(3,5-dioxopiperazin-1-yl)sulfonyl-2-hydroxybenzoic acid (CID 66085075) is 5-(3,5-dioxopiperazin-1-yl)sulfonyl-2-hydroxybenzoic acid.
What is the SMILES notation for 5-(3,5-dioxopiperazin-1-yl)sulfonyl-2-hydroxybenzoic acid?
The canonical SMILES for 5-(3,5-dioxopiperazin-1-yl)sulfonyl-2-hydroxybenzoic acid is O=C1CN(S(=O)(=O)c2ccc(O)c(C(=O)O)c2)CC(=O)N1.
What is the InChIKey of 5-(3,5-dioxopiperazin-1-yl)sulfonyl-2-hydroxybenzoic acid?
The InChIKey is VHYNWADFTCABCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O7S/c14-8-2-1-6(3-7(8)11(17)18)21(19,20)13-4-9(15)12-10(16)5-13/h1-3,14H,4-5H2,(H,17,18)(H,12,15,16).
What are the key properties of 5-(3,5-dioxopiperazin-1-yl)sulfonyl-2-hydroxybenzoic acid?
5-(3,5-dioxopiperazin-1-yl)sulfonyl-2-hydroxybenzoic acid has a molecular weight of 314.28 g/mol, XLogP of -1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dioxopiperazin-1-yl)sulfonyl-2-hydroxybenzoic acid is sourced from PubChem (CID 66085075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).