ethyl 2-methyl-1,5-diphenyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]pyrrole-3-carboxylate

C27H23F3N2O4S — CID 2742841

IUPACethyl 2-methyl-1,5-diphenyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(-c2ccccc2)n(-c2ccccc2)c1C
InChIInChI=1S/C27H23F3N2O4S/c1-3-36-26(33)23-18(2)32(22-15-8-5-9-16-22)24(19-11-6-4-7-12-19)25(23)37(34,35)31-21-14-10-13-20(17-21)27(28,29)30/h4-17,31H,3H2,1-2H3
InChIKeyQOGALVBODCFLHX-UHFFFAOYSA-N
MW528.55 g/mol
LogP6.45
Rot. Bonds7

About ethyl 2-methyl-1,5-diphenyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]pyrrole-3-carboxylate

ethyl 2-methyl-1,5-diphenyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]pyrrole-3-carboxylate (PubChem CID 2742841) has the molecular formula C27H23F3N2O4S and a molecular weight of 528.55 g/mol. Its IUPAC name is ethyl 2-methyl-1,5-diphenyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1,5-diphenyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]pyrrole-3-carboxylate
PubChem CID2742841
Molecular FormulaC27H23F3N2O4S
Molecular Weight528.55 g/mol
Exact Mass528.13
IUPAC Nameethyl 2-methyl-1,5-diphenyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(-c2ccccc2)n(-c2ccccc2)c1C
InChIInChI=1S/C27H23F3N2O4S/c1-3-36-26(33)23-18(2)32(22-15-8-5-9-16-22)24(19-11-6-4-7-12-19)25(23)37(34,35)31-21-14-10-13-20(17-21)27(28,29)30/h4-17,31H,3H2,1-2H3
InChIKeyQOGALVBODCFLHX-UHFFFAOYSA-N
XLogP6.45
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-methyl-1-[(4-methylphenyl)sulfonyl]-5-{[(4-methylphenyl)sulfonyl]amino}-1H-indole-3-carboxylate
CID 1137596
2-Methoxyethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate
CID 2385301
Ethyl 4-[(4-tert-butylphenyl)sulfamoyl]-2-methyl-1,5-diphenylpyrrole-3-carboxylate
CID 2742844
Ethyl 2-methyl-1-{3-[(3-methylphenyl)carbamoyl]phenyl}-5-phenyl-1H-pyrrole-3-carboxylate
CID 3322551
Ethyl 1-{3-[(3-fluorophenyl)carbamoyl]phenyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 3629240
propan-2-yl 2-methyl-1-[(4-methylphenyl)sulfonyl]-5-{[(4-methylphenyl)sulfonyl]amino}-1H-indole-3-carboxylate
CID 15991189
ethyl 2,5-dimethyl-4-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)-1H-pyrrole-3-carboxylate
CID 16023251
Ethyl 1,2,5-trimethyl-4-[(2-phenylethyl)sulfamoyl]-1H-pyrrole-3-carboxylate
CID 20927304
Ethyl 4-[(3-fluoro-4-methylphenyl)sulfamoyl]-1,2,5-trimethylpyrrole-3-carboxylate
CID 20927325
Ethyl 4-[(4-fluoro-2-methylphenyl)sulfamoyl]-1,2,5-trimethyl-1H-pyrrole-3-carboxylate
CID 20927335
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1,5-diphenyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-1,5-diphenyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]pyrrole-3-carboxylate (CID 2742841) is ethyl 2-methyl-1,5-diphenyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1,5-diphenyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-1,5-diphenyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]pyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(-c2ccccc2)n(-c2ccccc2)c1C.
What is the InChIKey of ethyl 2-methyl-1,5-diphenyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]pyrrole-3-carboxylate?
The InChIKey is QOGALVBODCFLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O4S/c1-3-36-26(33)23-18(2)32(22-15-8-5-9-16-22)24(19-11-6-4-7-12-19)25(23)37(34,35)31-21-14-10-13-20(17-21)27(28,29)30/h4-17,31H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-1,5-diphenyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]pyrrole-3-carboxylate?
ethyl 2-methyl-1,5-diphenyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]pyrrole-3-carboxylate has a molecular weight of 528.55 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1,5-diphenyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]pyrrole-3-carboxylate is sourced from PubChem (CID 2742841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).