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

CID 51359108
CID 51359108
CID 51359109
CID 51359109
CID 6610059
CID 6610059
CID 6610073
CID 6610073
CID 6610137
CID 6610137
CID 6610162
CID 6610162
CID 6610193
CID 6610193
CID 16655919
CID 16655919
CID 16745724
CID 16745724
CID 24747543
CID 24747543
CID 25102605
CID 25102605
CID 25102618
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).