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

C19H17N3O8S — CID 54683984

IUPACethyl 4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O8S/c1-2-30-19(25)15-16(11-3-5-13(6-4-11)22(26)27)21(18(24)17(15)23)12-7-9-14(10-8-12)31(20,28)29/h3-10,16,23H,2H2,1H3,(H2,20,28,29)
InChIKeyVKUFFNVBHZSYMQ-UHFFFAOYSA-N
MW447.43 g/mol
LogP1.71
Rot. Bonds6

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

ethyl 4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate (PubChem CID 54683984) has the molecular formula C19H17N3O8S and a molecular weight of 447.43 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
PubChem CID54683984
Molecular FormulaC19H17N3O8S
Molecular Weight447.43 g/mol
Exact Mass447.07
IUPAC Nameethyl 4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O8S/c1-2-30-19(25)15-16(11-3-5-13(6-4-11)22(26)27)21(18(24)17(15)23)12-7-9-14(10-8-12)31(20,28)29/h3-10,16,23H,2H2,1H3,(H2,20,28,29)
InChIKeyVKUFFNVBHZSYMQ-UHFFFAOYSA-N
XLogP1.71
TPSA170.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate (CID 54683984) is ethyl 4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate?
The InChIKey is VKUFFNVBHZSYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O8S/c1-2-30-19(25)15-16(11-3-5-13(6-4-11)22(26)27)21(18(24)17(15)23)12-7-9-14(10-8-12)31(20,28)29/h3-10,16,23H,2H2,1H3,(H2,20,28,29).
What are the key properties of ethyl 4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate?
ethyl 4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate has a molecular weight of 447.43 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 54683984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).