3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid

C20H19NO5S — CID 10200089

IUPAC3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(S(=O)(=O)O)c2)c1C
InChIInChI=1S/C20H19NO5S/c1-3-26-20(22)18-13-19(15-8-5-4-6-9-15)21(14(18)2)16-10-7-11-17(12-16)27(23,24)25/h4-13H,3H2,1-2H3,(H,23,24,25)
InChIKeyVFSNETYYNUPOTF-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.88
Rot. Bonds5

About 3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid

3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid (PubChem CID 10200089) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is 3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid
PubChem CID10200089
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Name3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(S(=O)(=O)O)c2)c1C
InChIInChI=1S/C20H19NO5S/c1-3-26-20(22)18-13-19(15-8-5-4-6-9-15)21(14(18)2)16-10-7-11-17(12-16)27(23,24)25/h4-13H,3H2,1-2H3,(H,23,24,25)
InChIKeyVFSNETYYNUPOTF-UHFFFAOYSA-N
XLogP3.88
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-5-phenyl-1-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrole-3-carboxylate
CID 3322552
ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate
CID 14339198
ethyl 2-methyl-1-[3-[(3-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate
CID 3322551
ethyl 2-methyl-5-phenyl-1-[3-(2-phenylethylcarbamoyl)phenyl]pyrrole-3-carboxylate
CID 4621410
ethyl 2-methyl-1-(2-nitrosophenyl)-5-phenylpyrrole-3-carboxylate
CID 163830402
ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate
CID 134834275
ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate
CID 66924523
ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162663150
ethyl 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 46374701
ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 132821654
ethyl 2-methyl-5-(2-methyl-1H-indol-3-yl)-1-phenylpyrrole-3-carboxylate
CID 132915432
3-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide
CID 162645668

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid?
The IUPAC name of 3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid (CID 10200089) is 3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid.
What is the SMILES notation for 3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid?
The canonical SMILES for 3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid is CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(S(=O)(=O)O)c2)c1C.
What is the InChIKey of 3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid?
The InChIKey is VFSNETYYNUPOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c1-3-26-20(22)18-13-19(15-8-5-4-6-9-15)21(14(18)2)16-10-7-11-17(12-16)27(23,24)25/h4-13H,3H2,1-2H3,(H,23,24,25).
What are the key properties of 3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid?
3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid has a molecular weight of 385.44 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid is sourced from PubChem (CID 10200089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).