(2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid

C20H20N2O6S — CID 16655575

IUPAC(2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
SMILESCC[C@H]1C=C(C(=O)O)[C@@H](c2ccc(C)cc2)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N2O6S/c1-3-15-12-18(20(23)24)19(14-6-4-13(2)5-7-14)21(15)29(27,28)17-10-8-16(9-11-17)22(25)26/h4-12,15,19H,3H2,1-2H3,(H,23,24)/t15-,19+/m0/s1
InChIKeyUSWZJWGLVRKOFR-HNAYVOBHSA-N
MW416.46 g/mol
LogP3.44
Rot. Bonds6

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

(2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid (PubChem CID 16655575) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is (2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
PubChem CID16655575
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name(2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
SMILESCC[C@H]1C=C(C(=O)O)[C@@H](c2ccc(C)cc2)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N2O6S/c1-3-15-12-18(20(23)24)19(14-6-4-13(2)5-7-14)21(15)29(27,28)17-10-8-16(9-11-17)22(25)26/h4-12,15,19H,3H2,1-2H3,(H,23,24)/t15-,19+/m0/s1
InChIKeyUSWZJWGLVRKOFR-HNAYVOBHSA-N
XLogP3.44
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
The IUPAC name of (2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid (CID 16655575) is (2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
The canonical SMILES for (2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid is CC[C@H]1C=C(C(=O)O)[C@@H](c2ccc(C)cc2)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
The InChIKey is USWZJWGLVRKOFR-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-3-15-12-18(20(23)24)19(14-6-4-13(2)5-7-14)21(15)29(27,28)17-10-8-16(9-11-17)22(25)26/h4-12,15,19H,3H2,1-2H3,(H,23,24)/t15-,19+/m0/s1.
What are the key properties of (2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
(2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid has a molecular weight of 416.46 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid is sourced from PubChem (CID 16655575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).