ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate

C20H19NO4S — CID 51359206

IUPACethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1-c1ccccc1
InChIInChI=1S/C20H19NO4S/c1-3-25-20(22)18-13-14-21(19(18)16-7-5-4-6-8-16)26(23,24)17-11-9-15(2)10-12-17/h4-14H,3H2,1-2H3
InChIKeyMVPSRLYXVKSWNR-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.88
Rot. Bonds5

About ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate

ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate (PubChem CID 51359206) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate
PubChem CID51359206
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Nameethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1-c1ccccc1
InChIInChI=1S/C20H19NO4S/c1-3-25-20(22)18-13-14-21(19(18)16-7-5-4-6-8-16)26(23,24)17-11-9-15(2)10-12-17/h4-14H,3H2,1-2H3
InChIKeyMVPSRLYXVKSWNR-UHFFFAOYSA-N
XLogP3.88
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 1-(benzenesulfonyl)-1H-indole-3-carboxylate
CID 3829008
Ethyl 4-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzoate
CID 2107828
Ethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 57390870
3-(Pyridin-4-yl)propyl 4-(morpholinosulfonyl)benzoate
CID 1918147
ethyl 2,5-dimethyl-1-[(4-methylphenyl)sulfonyl]-1H-pyrrole-3-carboxylate
CID 3245438
ethyl 4-{[benzyl(methyl)amino]sulfonyl}-1,2,5-trimethyl-1H-pyrrole-3-carboxylate
CID 20927253
Ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162646622
Ethyl 5-(4-fluorophenyl)-1-(4-iodophenyl)pyrrole-3-carboxylate
CID 162661198
Ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162663150
Ethyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162671581
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2409996
Ethyl 4-({4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}sulfonyl)benzoate
CID 2520057

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate (CID 51359206) is ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate is CCOC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1-c1ccccc1.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate?
The InChIKey is MVPSRLYXVKSWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-3-25-20(22)18-13-14-21(19(18)16-7-5-4-6-8-16)26(23,24)17-11-9-15(2)10-12-17/h4-14H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate?
ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 51359206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).