ethyl 1-(2-bromophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate

C19H17BrFNO4S — CID 51359159

IUPACethyl 1-(2-bromophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Br)C1c1ccc(F)cc1
InChIInChI=1S/C19H17BrFNO4S/c1-2-26-19(23)15-11-12-22(18(15)13-7-9-14(21)10-8-13)27(24,25)17-6-4-3-5-16(17)20/h3-11,18H,2,12H2,1H3
InChIKeyBQXWAQSARPCYDR-UHFFFAOYSA-N
MW454.32 g/mol
LogP3.82
Rot. Bonds5

About ethyl 1-(2-bromophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate

ethyl 1-(2-bromophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate (PubChem CID 51359159) has the molecular formula C19H17BrFNO4S and a molecular weight of 454.32 g/mol. Its IUPAC name is ethyl 1-(2-bromophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-bromophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate
PubChem CID51359159
Molecular FormulaC19H17BrFNO4S
Molecular Weight454.32 g/mol
Exact Mass453.00
IUPAC Nameethyl 1-(2-bromophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Br)C1c1ccc(F)cc1
InChIInChI=1S/C19H17BrFNO4S/c1-2-26-19(23)15-11-12-22(18(15)13-7-9-14(21)10-8-13)27(24,25)17-6-4-3-5-16(17)20/h3-11,18H,2,12H2,1H3
InChIKeyBQXWAQSARPCYDR-UHFFFAOYSA-N
XLogP3.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 53382877
ethyl 1-(2-bromophenyl)sulfonyl-2-(3-chlorophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359129
ethyl 2-(4-bromophenyl)-1-(2-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 156831096
ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 156831124
ethyl 2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359102
ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 102032254
ethyl 2-(4-chlorophenyl)-1-(3-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359172
ethyl 2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 10811049
diethyl 4-(4-fluorophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 2233361
S-ethyl (2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate
CID 156831223
ethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 177480854
ethyl (2S,5S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 6610021

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-bromophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(2-bromophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate (CID 51359159) is ethyl 1-(2-bromophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-bromophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-bromophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Br)C1c1ccc(F)cc1.
What is the InChIKey of ethyl 1-(2-bromophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is BQXWAQSARPCYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFNO4S/c1-2-26-19(23)15-11-12-22(18(15)13-7-9-14(21)10-8-13)27(24,25)17-6-4-3-5-16(17)20/h3-11,18H,2,12H2,1H3.
What are the key properties of ethyl 1-(2-bromophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate?
ethyl 1-(2-bromophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 454.32 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-bromophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 51359159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).