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

C20H20N2O6S — CID 177480854

IUPACethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O6S/c1-3-28-20(23)17-12-13-21(29(26,27)15-10-8-14(2)9-11-15)19(17)16-6-4-5-7-18(16)22(24)25/h4-12,19H,3,13H2,1-2H3/t19-/m1/s1
InChIKeyZKJYRDFZJBEKQV-LJQANCHMSA-N
MW416.46 g/mol
LogP3.14
Rot. Bonds6

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

ethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate (PubChem CID 177480854) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is ethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate
PubChem CID177480854
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Nameethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O6S/c1-3-28-20(23)17-12-13-21(29(26,27)15-10-8-14(2)9-11-15)19(17)16-6-4-5-7-18(16)22(24)25/h4-12,19H,3,13H2,1-2H3/t19-/m1/s1
InChIKeyZKJYRDFZJBEKQV-LJQANCHMSA-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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Related Compounds

methyl 1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 24895523
ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 102032254
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 2-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 53382877
ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 156831124
cyclohexyl 2-naphthalen-1-yl-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 102032258
ethyl 2-(4-chlorophenyl)-1-(3-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359172
ethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate
CID 134976530
diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
ethyl (2S,6S)-2-[4-(diethylamino)phenyl]-1-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610139
diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939572

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate (CID 177480854) is ethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is ZKJYRDFZJBEKQV-LJQANCHMSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-3-28-20(23)17-12-13-21(29(26,27)15-10-8-14(2)9-11-15)19(17)16-6-4-5-7-18(16)22(24)25/h4-12,19H,3,13H2,1-2H3/t19-/m1/s1.
What are the key properties of ethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate?
ethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-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 (2R)-1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 177480854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).