2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid

C12H12N2O7S — CID 168558914

IUPAC2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
SMILESO=C1C=C(Nc2ccc(S(=O)(=O)O)c(O)c2)C(=O)N1CCO
InChIInChI=1S/C12H12N2O7S/c15-4-3-14-11(17)6-8(12(14)18)13-7-1-2-10(9(16)5-7)22(19,20)21/h1-2,5-6,13,15-16H,3-4H2,(H,19,20,21)
InChIKeyRUCHKYMGGZIYAB-UHFFFAOYSA-N
MW328.30 g/mol
LogP-0.70
Rot. Bonds5

About 2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid

2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid (PubChem CID 168558914) has the molecular formula C12H12N2O7S and a molecular weight of 328.30 g/mol. Its IUPAC name is 2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
PubChem CID168558914
Molecular FormulaC12H12N2O7S
Molecular Weight328.30 g/mol
Exact Mass328.04
IUPAC Name2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
SMILESO=C1C=C(Nc2ccc(S(=O)(=O)O)c(O)c2)C(=O)N1CCO
InChIInChI=1S/C12H12N2O7S/c15-4-3-14-11(17)6-8(12(14)18)13-7-1-2-10(9(16)5-7)22(19,20)21/h1-2,5-6,13,15-16H,3-4H2,(H,19,20,21)
InChIKeyRUCHKYMGGZIYAB-UHFFFAOYSA-N
XLogP-0.70
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168556010
2-[(dimethylamino)methyl]-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168558209
3-(3,4-difluoro-5-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559977
N-[2-hydroxy-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168558004
1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 168557780
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione
CID 168556665
3-(1-benzothiophen-6-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560210
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834
N-[2-fluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168560488
1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid?
The IUPAC name of 2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid (CID 168558914) is 2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid?
The canonical SMILES for 2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid is O=C1C=C(Nc2ccc(S(=O)(=O)O)c(O)c2)C(=O)N1CCO.
What is the InChIKey of 2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid?
The InChIKey is RUCHKYMGGZIYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O7S/c15-4-3-14-11(17)6-8(12(14)18)13-7-1-2-10(9(16)5-7)22(19,20)21/h1-2,5-6,13,15-16H,3-4H2,(H,19,20,21).
What are the key properties of 2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid?
2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid has a molecular weight of 328.30 g/mol, XLogP of -0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 168558914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).