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

C12H12N2O6S — CID 168556010

IUPAC4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
SMILESO=C1C=C(Nc2ccc(S(=O)(=O)O)cc2)C(=O)N1CCO
InChIInChI=1S/C12H12N2O6S/c15-6-5-14-11(16)7-10(12(14)17)13-8-1-3-9(4-2-8)21(18,19)20/h1-4,7,13,15H,5-6H2,(H,18,19,20)
InChIKeyBSCGCSFNQPWSOO-UHFFFAOYSA-N
MW312.30 g/mol
LogP-0.41
Rot. Bonds5

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

4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid (PubChem CID 168556010) has the molecular formula C12H12N2O6S and a molecular weight of 312.30 g/mol. Its IUPAC name is 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
PubChem CID168556010
Molecular FormulaC12H12N2O6S
Molecular Weight312.30 g/mol
Exact Mass312.04
IUPAC Name4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
SMILESO=C1C=C(Nc2ccc(S(=O)(=O)O)cc2)C(=O)N1CCO
InChIInChI=1S/C12H12N2O6S/c15-6-5-14-11(16)7-10(12(14)17)13-8-1-3-9(4-2-8)21(18,19)20/h1-4,7,13,15H,5-6H2,(H,18,19,20)
InChIKeyBSCGCSFNQPWSOO-UHFFFAOYSA-N
XLogP-0.41
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-(2-hydroxyethyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylanilino]pyrrole-2,5-dione
CID 168557317
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione
CID 168556665
2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168558914
1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346
1-(2-hydroxyethyl)-3-[4-(1-hydroxyethyl)anilino]pyrrole-2,5-dione
CID 168556530
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 168558552
3-[4-(2-ethylpiperidin-1-yl)sulfonylanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558542
1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione
CID 168556758
4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid
CID 168557232
2-[(dimethylamino)methyl]-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168558209
2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid
CID 168558825

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid (CID 168556010) is 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid is O=C1C=C(Nc2ccc(S(=O)(=O)O)cc2)C(=O)N1CCO.
What is the InChIKey of 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid?
The InChIKey is BSCGCSFNQPWSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S/c15-6-5-14-11(16)7-10(12(14)17)13-8-1-3-9(4-2-8)21(18,19)20/h1-4,7,13,15H,5-6H2,(H,18,19,20).
What are the key properties of 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid?
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid has a molecular weight of 312.30 g/mol, XLogP of -0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 168556010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).