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

C20H21NO4S — CID 6610084

IUPACethyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C20H21NO4S/c1-3-25-20(22)18-13-14-21(19(18)16-7-5-4-6-8-16)26(23,24)17-11-9-15(2)10-12-17/h4-13,19H,3,14H2,1-2H3
InChIKeyQMRVCOQYPZTTAJ-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.23
Rot. Bonds5

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

ethyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 6610084) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID6610084
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Nameethyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C20H21NO4S/c1-3-25-20(22)18-13-14-21(19(18)16-7-5-4-6-8-16)26(23,24)17-11-9-15(2)10-12-17/h4-13,19H,3,14H2,1-2H3
InChIKeyQMRVCOQYPZTTAJ-UHFFFAOYSA-N
XLogP3.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate (CID 6610084) is ethyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is QMRVCOQYPZTTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-3-25-20(22)18-13-14-21(19(18)16-7-5-4-6-8-16)26(23,24)17-11-9-15(2)10-12-17/h4-13,19H,3,14H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
ethyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 6610084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).