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

C20H20N2O6S — CID 51359112

IUPACethyl 2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1c1ccc(C)cc1
InChIInChI=1S/C20H20N2O6S/c1-3-28-20(23)16-12-13-21(19(16)15-10-8-14(2)9-11-15)29(26,27)18-7-5-4-6-17(18)22(24)25/h4-12,19H,3,13H2,1-2H3
InChIKeyOTJVYQDACVYQGB-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.14
Rot. Bonds6

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

ethyl 2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 51359112) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID51359112
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Nameethyl 2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1c1ccc(C)cc1
InChIInChI=1S/C20H20N2O6S/c1-3-28-20(23)16-12-13-21(19(16)15-10-8-14(2)9-11-15)29(26,27)18-7-5-4-6-17(18)22(24)25/h4-12,19H,3,13H2,1-2H3
InChIKeyOTJVYQDACVYQGB-UHFFFAOYSA-N
XLogP3.14
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (CID 51359112) is ethyl 2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is OTJVYQDACVYQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-3-28-20(23)16-12-13-21(19(16)15-10-8-14(2)9-11-15)29(26,27)18-7-5-4-6-17(18)22(24)25/h4-12,19H,3,13H2,1-2H3.
What are the key properties of ethyl 2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
ethyl 2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 51359112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).