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

C20H19Cl2NO4S — CID 51359119

IUPACethyl 2-(3,4-dichlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2C)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H19Cl2NO4S/c1-3-27-20(24)15-10-11-23(19(15)14-8-9-16(21)17(22)12-14)28(25,26)18-7-5-4-6-13(18)2/h4-10,12,19H,3,11H2,1-2H3
InChIKeyPVNZSOJFFALZBU-UHFFFAOYSA-N
MW440.35 g/mol
LogP4.54
Rot. Bonds5

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

ethyl 2-(3,4-dichlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 51359119) has the molecular formula C20H19Cl2NO4S and a molecular weight of 440.35 g/mol. Its IUPAC name is ethyl 2-(3,4-dichlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,4-dichlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID51359119
Molecular FormulaC20H19Cl2NO4S
Molecular Weight440.35 g/mol
Exact Mass439.04
IUPAC Nameethyl 2-(3,4-dichlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2C)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H19Cl2NO4S/c1-3-27-20(24)15-10-11-23(19(15)14-8-9-16(21)17(22)12-14)28(25,26)18-7-5-4-6-13(18)2/h4-10,12,19H,3,11H2,1-2H3
InChIKeyPVNZSOJFFALZBU-UHFFFAOYSA-N
XLogP4.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656173
(2S,6S)-6-(3-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656471
(2S,6S)-6-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102633
(2S,6S)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102726
Ethyl 1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359108
Ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359109
ethyl 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747542
(2S,6S)-2-(3,4-dichlorophenyl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102623
(2S,6S)-2,6-bis(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 44263513
(2S,5R)-5-butyl-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263560
(2S,5R)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263561
(2S,5R)-5-(cyclopentylmethyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263562

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dichlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(3,4-dichlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (CID 51359119) is ethyl 2-(3,4-dichlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(3,4-dichlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(3,4-dichlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2C)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 2-(3,4-dichlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is PVNZSOJFFALZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO4S/c1-3-27-20(24)15-10-11-23(19(15)14-8-9-16(21)17(22)12-14)28(25,26)18-7-5-4-6-13(18)2/h4-10,12,19H,3,11H2,1-2H3.
What are the key properties of ethyl 2-(3,4-dichlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
ethyl 2-(3,4-dichlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 440.35 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dichlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 51359119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).