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

C21H23NO4S — CID 51359111

IUPACethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1c1cccc(C)c1
InChIInChI=1S/C21H23NO4S/c1-4-26-21(23)19-12-13-22(20(19)17-7-5-6-16(3)14-17)27(24,25)18-10-8-15(2)9-11-18/h5-12,14,20H,4,13H2,1-3H3
InChIKeyDEWYFEOOWPZHQX-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.54
Rot. Bonds5

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

ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 51359111) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID51359111
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Nameethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1c1cccc(C)c1
InChIInChI=1S/C21H23NO4S/c1-4-26-21(23)19-12-13-22(20(19)17-7-5-6-16(3)14-17)27(24,25)18-10-8-15(2)9-11-18/h5-12,14,20H,4,13H2,1-3H3
InChIKeyDEWYFEOOWPZHQX-UHFFFAOYSA-N
XLogP3.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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 (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrole-3-carboxylate
CID 6610059
ethyl (2S,6S)-6-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610073
ethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610137
ethyl (2S,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610162
ethyl 2-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610193
(2S,6S)-2,6-bis(p-tolyl)-1-tosyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16655919
methyl (4S)-1-ethyl-6-methyl-3-(4-methylphenyl)sulfonyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 16745724
ethyl 2-[(3S)-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-benzothiazol-3-yl]acetate
CID 24747543
(2S,6R)-6-(2-fluorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102605
(2S,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102618

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (CID 51359111) is ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1c1cccc(C)c1.
What is the InChIKey of ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is DEWYFEOOWPZHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-4-26-21(23)19-12-13-22(20(19)17-7-5-6-16(3)14-17)27(24,25)18-10-8-15(2)9-11-18/h5-12,14,20H,4,13H2,1-3H3.
What are the key properties of ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 51359111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).