2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-5-(4-hydroxyphenyl)benzenesulfonic acid

C20H20N2O8S — CID 168563290

IUPAC2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-5-(4-hydroxyphenyl)benzenesulfonic acid
SMILESCOC(=O)C1=C(Nc2ccc(-c3ccc(O)cc3)cc2S(=O)(=O)O)C(=O)N(CCO)C1
InChIInChI=1S/C20H20N2O8S/c1-30-20(26)15-11-22(8-9-23)19(25)18(15)21-16-7-4-13(10-17(16)31(27,28)29)12-2-5-14(24)6-3-12/h2-7,10,21,23-24H,8-9,11H2,1H3,(H,27,28,29)
InChIKeySFZWFFJEBKCQTF-UHFFFAOYSA-N
MW448.45 g/mol
LogP0.98
Rot. Bonds7

About 2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-5-(4-hydroxyphenyl)benzenesulfonic acid

2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-5-(4-hydroxyphenyl)benzenesulfonic acid (PubChem CID 168563290) has the molecular formula C20H20N2O8S and a molecular weight of 448.45 g/mol. Its IUPAC name is 2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-5-(4-hydroxyphenyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-5-(4-hydroxyphenyl)benzenesulfonic acid
PubChem CID168563290
Molecular FormulaC20H20N2O8S
Molecular Weight448.45 g/mol
Exact Mass448.09
IUPAC Name2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-5-(4-hydroxyphenyl)benzenesulfonic acid
SMILESCOC(=O)C1=C(Nc2ccc(-c3ccc(O)cc3)cc2S(=O)(=O)O)C(=O)N(CCO)C1
InChIInChI=1S/C20H20N2O8S/c1-30-20(26)15-11-22(8-9-23)19(25)18(15)21-16-7-4-13(10-17(16)31(27,28)29)12-2-5-14(24)6-3-12/h2-7,10,21,23-24H,8-9,11H2,1H3,(H,27,28,29)
InChIKeySFZWFFJEBKCQTF-UHFFFAOYSA-N
XLogP0.98
TPSA153.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-nitrobenzenesulfonic acid
CID 168561653
methyl 4-(2-fluoro-4-methylsulfonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561461
methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565831
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 4-[5-fluoro-2-(methanesulfonamido)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561147
methyl 4-(4-fluoro-2-methoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565157
methyl 4-(5-tert-butyl-2-hydroxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561952
methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560884
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-thiophen-3-ylanilino)-2H-pyrrole-3-carboxylate
CID 168562909
methyl 4-[3-(4-chlorophenyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565770
methyl 4-(3-fluoro-2,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562770
methyl 4-(4-acetyl-2-bromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561472

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-5-(4-hydroxyphenyl)benzenesulfonic acid?
The IUPAC name of 2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-5-(4-hydroxyphenyl)benzenesulfonic acid (CID 168563290) is 2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-5-(4-hydroxyphenyl)benzenesulfonic acid.
What is the SMILES notation for 2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-5-(4-hydroxyphenyl)benzenesulfonic acid?
The canonical SMILES for 2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-5-(4-hydroxyphenyl)benzenesulfonic acid is COC(=O)C1=C(Nc2ccc(-c3ccc(O)cc3)cc2S(=O)(=O)O)C(=O)N(CCO)C1.
What is the InChIKey of 2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-5-(4-hydroxyphenyl)benzenesulfonic acid?
The InChIKey is SFZWFFJEBKCQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O8S/c1-30-20(26)15-11-22(8-9-23)19(25)18(15)21-16-7-4-13(10-17(16)31(27,28)29)12-2-5-14(24)6-3-12/h2-7,10,21,23-24H,8-9,11H2,1H3,(H,27,28,29).
What are the key properties of 2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-5-(4-hydroxyphenyl)benzenesulfonic acid?
2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-5-(4-hydroxyphenyl)benzenesulfonic acid has a molecular weight of 448.45 g/mol, XLogP of 0.98, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-5-(4-hydroxyphenyl)benzenesulfonic acid is sourced from PubChem (CID 168563290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).