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

C19H17BrClNO4S — CID 156831096

IUPACethyl 2-(4-bromophenyl)-1-(2-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Cl)C1c1ccc(Br)cc1
InChIInChI=1S/C19H17BrClNO4S/c1-2-26-19(23)15-11-12-22(18(15)13-7-9-14(20)10-8-13)27(24,25)17-6-4-3-5-16(17)21/h3-11,18H,2,12H2,1H3
InChIKeyJJUOXMOAMQSBMM-UHFFFAOYSA-N
MW470.77 g/mol
LogP4.34
Rot. Bonds5

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

ethyl 2-(4-bromophenyl)-1-(2-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 156831096) has the molecular formula C19H17BrClNO4S and a molecular weight of 470.77 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-1-(2-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-1-(2-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID156831096
Molecular FormulaC19H17BrClNO4S
Molecular Weight470.77 g/mol
Exact Mass468.98
IUPAC Nameethyl 2-(4-bromophenyl)-1-(2-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Cl)C1c1ccc(Br)cc1
InChIInChI=1S/C19H17BrClNO4S/c1-2-26-19(23)15-11-12-22(18(15)13-7-9-14(20)10-8-13)27(24,25)17-6-4-3-5-16(17)21/h3-11,18H,2,12H2,1H3
InChIKeyJJUOXMOAMQSBMM-UHFFFAOYSA-N
XLogP4.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.77
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-1-(2-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(4-bromophenyl)-1-(2-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (CID 156831096) is ethyl 2-(4-bromophenyl)-1-(2-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-1-(2-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-1-(2-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Cl)C1c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-(4-bromophenyl)-1-(2-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is JJUOXMOAMQSBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClNO4S/c1-2-26-19(23)15-11-12-22(18(15)13-7-9-14(20)10-8-13)27(24,25)17-6-4-3-5-16(17)21/h3-11,18H,2,12H2,1H3.
What are the key properties of ethyl 2-(4-bromophenyl)-1-(2-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
ethyl 2-(4-bromophenyl)-1-(2-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 470.77 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-1-(2-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 156831096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).