ethyl 4-hydroxy-5-oxo-2-phenyl-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate

C19H18N2O6S — CID 54679389

IUPACethyl 4-hydroxy-5-oxo-2-phenyl-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccccc1
InChIInChI=1S/C19H18N2O6S/c1-2-27-19(24)15-16(12-6-4-3-5-7-12)21(18(23)17(15)22)13-8-10-14(11-9-13)28(20,25)26/h3-11,16,22H,2H2,1H3,(H2,20,25,26)
InChIKeyCVVTWVJFTXMTEF-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.80
Rot. Bonds5

About ethyl 4-hydroxy-5-oxo-2-phenyl-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate

ethyl 4-hydroxy-5-oxo-2-phenyl-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate (PubChem CID 54679389) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is ethyl 4-hydroxy-5-oxo-2-phenyl-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-5-oxo-2-phenyl-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
PubChem CID54679389
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Nameethyl 4-hydroxy-5-oxo-2-phenyl-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccccc1
InChIInChI=1S/C19H18N2O6S/c1-2-27-19(24)15-16(12-6-4-3-5-7-12)21(18(23)17(15)22)13-8-10-14(11-9-13)28(20,25)26/h3-11,16,22H,2H2,1H3,(H2,20,25,26)
InChIKeyCVVTWVJFTXMTEF-UHFFFAOYSA-N
XLogP1.80
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
CID 54676164
ethyl 4-hydroxy-2-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
CID 54686983
4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzenesulfonamide
CID 108678459
ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54726189
ethyl (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54737892
ethyl (2R)-2-(4-chlorophenyl)-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 54739891
4-[(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
CID 40941574
4-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
CID 7478423
methyl 4-hydroxy-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 54736162
benzyl 4-hydroxy-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 54702886
ethyl 4-(hydroxyamino)-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 4996263
4-[4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzenesulfonamide
CID 108699545

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-5-oxo-2-phenyl-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-5-oxo-2-phenyl-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate (CID 54679389) is ethyl 4-hydroxy-5-oxo-2-phenyl-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-5-oxo-2-phenyl-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-5-oxo-2-phenyl-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccccc1.
What is the InChIKey of ethyl 4-hydroxy-5-oxo-2-phenyl-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate?
The InChIKey is CVVTWVJFTXMTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-2-27-19(24)15-16(12-6-4-3-5-7-12)21(18(23)17(15)22)13-8-10-14(11-9-13)28(20,25)26/h3-11,16,22H,2H2,1H3,(H2,20,25,26).
What are the key properties of ethyl 4-hydroxy-5-oxo-2-phenyl-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate?
ethyl 4-hydroxy-5-oxo-2-phenyl-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate has a molecular weight of 402.43 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-5-oxo-2-phenyl-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 54679389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).