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

C21H22N2O6S — CID 51359196

IUPACethyl (2S,5R)-5-ethyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](CC)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1
InChIInChI=1S/C21H22N2O6S/c1-3-16-14-19(21(24)29-4-2)20(15-8-6-5-7-9-15)22(16)30(27,28)18-12-10-17(11-13-18)23(25)26/h5-14,16,20H,3-4H2,1-2H3/t16-,20+/m1/s1
InChIKeyJFLBMAPGSKNWOW-UZLBHIALSA-N
MW430.48 g/mol
LogP3.61
Rot. Bonds7

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

ethyl (2S,5R)-5-ethyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 51359196) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is ethyl (2S,5R)-5-ethyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R)-5-ethyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID51359196
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Nameethyl (2S,5R)-5-ethyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](CC)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1
InChIInChI=1S/C21H22N2O6S/c1-3-16-14-19(21(24)29-4-2)20(15-8-6-5-7-9-15)22(16)30(27,28)18-12-10-17(11-13-18)23(25)26/h5-14,16,20H,3-4H2,1-2H3/t16-,20+/m1/s1
InChIKeyJFLBMAPGSKNWOW-UZLBHIALSA-N
XLogP3.61
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.61
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 (2S,5R)-5-ethyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2S,5R)-5-ethyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate (CID 51359196) is ethyl (2S,5R)-5-ethyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2S,5R)-5-ethyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2S,5R)-5-ethyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=C[C@@H](CC)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (2S,5R)-5-ethyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is JFLBMAPGSKNWOW-UZLBHIALSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-3-16-14-19(21(24)29-4-2)20(15-8-6-5-7-9-15)22(16)30(27,28)18-12-10-17(11-13-18)23(25)26/h5-14,16,20H,3-4H2,1-2H3/t16-,20+/m1/s1.
What are the key properties of ethyl (2S,5R)-5-ethyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
ethyl (2S,5R)-5-ethyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 430.48 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R)-5-ethyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 51359196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).