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

C19H18N2O6S — CID 24895523

IUPACmethyl 1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate
SMILESCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O6S/c1-13-7-9-14(10-8-13)28(25,26)20-12-11-16(19(22)27-2)18(20)15-5-3-4-6-17(15)21(23)24/h3-11,18H,12H2,1-2H3
InChIKeySZEHQVMVUCDCFB-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.75
Rot. Bonds5

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

methyl 1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate (PubChem CID 24895523) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate
PubChem CID24895523
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Namemethyl 1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate
SMILESCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O6S/c1-13-7-9-14(10-8-13)28(25,26)20-12-11-16(19(22)27-2)18(20)15-5-3-4-6-17(15)21(23)24/h3-11,18H,12H2,1-2H3
InChIKeySZEHQVMVUCDCFB-UHFFFAOYSA-N
XLogP2.75
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.75
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 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 102032254
ethyl 2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 10811049
methyl 1,3,6-trimethyl-4-(2-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
CID 45103668
cyclohexyl 2-naphthalen-1-yl-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 102032258
ethyl 2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359102
methyl 1-(4-methylphenyl)sulfonyl-3-methylsulfonyloxy-3,6-dihydro-2H-pyridine-4-carboxylate
CID 135074084
methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 58361055
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
methyl (2R,6R)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 70789463
dimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 102146847
methyl 2-amino-6-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70610503

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate (CID 24895523) is methyl 1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate is COC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is SZEHQVMVUCDCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-13-7-9-14(10-8-13)28(25,26)20-12-11-16(19(22)27-2)18(20)15-5-3-4-6-17(15)21(23)24/h3-11,18H,12H2,1-2H3.
What are the key properties of methyl 1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate?
methyl 1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 402.43 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 24895523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).