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

C20H20BrNO4S — CID 51359103

IUPACethyl 2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1c1cccc(Br)c1
InChIInChI=1S/C20H20BrNO4S/c1-3-26-20(23)18-11-12-22(19(18)15-5-4-6-16(21)13-15)27(24,25)17-9-7-14(2)8-10-17/h4-11,13,19H,3,12H2,1-2H3
InChIKeyZXIIQHZLCAKOJT-UHFFFAOYSA-N
MW450.35 g/mol
LogP3.99
Rot. Bonds5

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

ethyl 2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 51359103) has the molecular formula C20H20BrNO4S and a molecular weight of 450.35 g/mol. Its IUPAC name is ethyl 2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID51359103
Molecular FormulaC20H20BrNO4S
Molecular Weight450.35 g/mol
Exact Mass449.03
IUPAC Nameethyl 2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1c1cccc(Br)c1
InChIInChI=1S/C20H20BrNO4S/c1-3-26-20(23)18-11-12-22(19(18)15-5-4-6-16(21)13-15)27(24,25)17-9-7-14(2)8-10-17/h4-11,13,19H,3,12H2,1-2H3
InChIKeyZXIIQHZLCAKOJT-UHFFFAOYSA-N
XLogP3.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (CID 51359103) is ethyl 2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1c1cccc(Br)c1.
What is the InChIKey of ethyl 2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is ZXIIQHZLCAKOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO4S/c1-3-26-20(23)18-11-12-22(19(18)15-5-4-6-16(21)13-15)27(24,25)17-9-7-14(2)8-10-17/h4-11,13,19H,3,12H2,1-2H3.
What are the key properties of ethyl 2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
ethyl 2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 450.35 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 51359103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).