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

C19H18N2O6S — CID 102032254

IUPACethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1c1ccccc1
InChIInChI=1S/C19H18N2O6S/c1-2-27-19(22)17-12-13-20(18(17)14-6-4-3-5-7-14)28(25,26)16-10-8-15(9-11-16)21(23)24/h3-12,18H,2,13H2,1H3
InChIKeyAIEYDPBERCOMNE-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.83
Rot. Bonds6

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

ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 102032254) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID102032254
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Nameethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1c1ccccc1
InChIInChI=1S/C19H18N2O6S/c1-2-27-19(22)17-12-13-20(18(17)14-6-4-3-5-7-14)28(25,26)16-10-8-15(9-11-16)21(23)24/h3-12,18H,2,13H2,1H3
InChIKeyAIEYDPBERCOMNE-UHFFFAOYSA-N
XLogP2.83
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.83
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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Related Compounds

ethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 177480854
ethyl 2-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 53382877
ethyl 2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359102
ethyl 2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 10811049
ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 156831124
ethyl 2-(4-chlorophenyl)-1-(3-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359172
cyclohexyl 2-naphthalen-1-yl-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 102032258
ethyl (2S,6S)-2-[4-(diethylamino)phenyl]-1-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610139
ethyl (2S)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 140882354
methyl 1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 24895523
ethyl 2-(4-bromophenyl)-1-(2-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 156831096
ethyl 1-(2-bromophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359159

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate (CID 102032254) is ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1c1ccccc1.
What is the InChIKey of ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is AIEYDPBERCOMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-2-27-19(22)17-12-13-20(18(17)14-6-4-3-5-7-14)28(25,26)16-10-8-15(9-11-16)21(23)24/h3-12,18H,2,13H2,1H3.
What are the key properties of ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 402.43 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 102032254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).