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

C19H17BrClNO4S — CID 51359129

IUPACethyl 1-(2-bromophenyl)sulfonyl-2-(3-chlorophenyl)-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Br)C1c1cccc(Cl)c1
InChIInChI=1S/C19H17BrClNO4S/c1-2-26-19(23)15-10-11-22(18(15)13-6-5-7-14(21)12-13)27(24,25)17-9-4-3-8-16(17)20/h3-10,12,18H,2,11H2,1H3
InChIKeyFAQFRDWOVBVEBL-UHFFFAOYSA-N
MW470.77 g/mol
LogP4.34
Rot. Bonds5

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

ethyl 1-(2-bromophenyl)sulfonyl-2-(3-chlorophenyl)-2,5-dihydropyrrole-3-carboxylate (PubChem CID 51359129) has the molecular formula C19H17BrClNO4S and a molecular weight of 470.77 g/mol. Its IUPAC name is ethyl 1-(2-bromophenyl)sulfonyl-2-(3-chlorophenyl)-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-bromophenyl)sulfonyl-2-(3-chlorophenyl)-2,5-dihydropyrrole-3-carboxylate
PubChem CID51359129
Molecular FormulaC19H17BrClNO4S
Molecular Weight470.77 g/mol
Exact Mass468.98
IUPAC Nameethyl 1-(2-bromophenyl)sulfonyl-2-(3-chlorophenyl)-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Br)C1c1cccc(Cl)c1
InChIInChI=1S/C19H17BrClNO4S/c1-2-26-19(23)15-10-11-22(18(15)13-6-5-7-14(21)12-13)27(24,25)17-9-4-3-8-16(17)20/h3-10,12,18H,2,11H2,1H3
InChIKeyFAQFRDWOVBVEBL-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 1-(2-bromophenyl)sulfonyl-2-(3-chlorophenyl)-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(2-bromophenyl)sulfonyl-2-(3-chlorophenyl)-2,5-dihydropyrrole-3-carboxylate (CID 51359129) is ethyl 1-(2-bromophenyl)sulfonyl-2-(3-chlorophenyl)-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-bromophenyl)sulfonyl-2-(3-chlorophenyl)-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-bromophenyl)sulfonyl-2-(3-chlorophenyl)-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Br)C1c1cccc(Cl)c1.
What is the InChIKey of ethyl 1-(2-bromophenyl)sulfonyl-2-(3-chlorophenyl)-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is FAQFRDWOVBVEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClNO4S/c1-2-26-19(23)15-10-11-22(18(15)13-6-5-7-14(21)12-13)27(24,25)17-9-4-3-8-16(17)20/h3-10,12,18H,2,11H2,1H3.
What are the key properties of ethyl 1-(2-bromophenyl)sulfonyl-2-(3-chlorophenyl)-2,5-dihydropyrrole-3-carboxylate?
ethyl 1-(2-bromophenyl)sulfonyl-2-(3-chlorophenyl)-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 1-(2-bromophenyl)sulfonyl-2-(3-chlorophenyl)-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 51359129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).