methyl 5-[(E)-2-(4-acetamidophenyl)sulfonyl-2-(5-nitrofuran-2-yl)ethenyl]furan-2-carboxylate

C20H16N2O9S — CID 5358937

IUPACmethyl 5-[(E)-2-(4-acetamidophenyl)sulfonyl-2-(5-nitrofuran-2-yl)ethenyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C(\c2ccc([N+](=O)[O-])o2)S(=O)(=O)c2ccc(NC(C)=O)cc2)o1
InChIInChI=1S/C20H16N2O9S/c1-12(23)21-13-3-6-15(7-4-13)32(27,28)18(16-9-10-19(31-16)22(25)26)11-14-5-8-17(30-14)20(24)29-2/h3-11H,1-2H3,(H,21,23)/b18-11+
InChIKeyJWZVKXBMKRDFNU-WOJGMQOQSA-N
MW460.42 g/mol
LogP3.50
Rot. Bonds7

About methyl 5-[(E)-2-(4-acetamidophenyl)sulfonyl-2-(5-nitrofuran-2-yl)ethenyl]furan-2-carboxylate

methyl 5-[(E)-2-(4-acetamidophenyl)sulfonyl-2-(5-nitrofuran-2-yl)ethenyl]furan-2-carboxylate (PubChem CID 5358937) has the molecular formula C20H16N2O9S and a molecular weight of 460.42 g/mol. Its IUPAC name is methyl 5-[(E)-2-(4-acetamidophenyl)sulfonyl-2-(5-nitrofuran-2-yl)ethenyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-2-(4-acetamidophenyl)sulfonyl-2-(5-nitrofuran-2-yl)ethenyl]furan-2-carboxylate
PubChem CID5358937
Molecular FormulaC20H16N2O9S
Molecular Weight460.42 g/mol
Exact Mass460.06
IUPAC Namemethyl 5-[(E)-2-(4-acetamidophenyl)sulfonyl-2-(5-nitrofuran-2-yl)ethenyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C(\c2ccc([N+](=O)[O-])o2)S(=O)(=O)c2ccc(NC(C)=O)cc2)o1
InChIInChI=1S/C20H16N2O9S/c1-12(23)21-13-3-6-15(7-4-13)32(27,28)18(16-9-10-19(31-16)22(25)26)11-14-5-8-17(30-14)20(24)29-2/h3-11H,1-2H3,(H,21,23)/b18-11+
InChIKeyJWZVKXBMKRDFNU-WOJGMQOQSA-N
XLogP3.50
TPSA158.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-[(E)-2-(benzenesulfonyl)-2-(5-nitrofuran-2-yl)ethenyl]-5-nitrofuran
CID 6382273
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 23824731
methyl 5-[(E)-3-methoxy-2-nitro-3-oxoprop-1-enyl]furan-2-carboxylate
CID 23274857
methyl 5-(2-nitrobut-1-enyl)furan-2-carboxylate
CID 76913052
[methyl-(5-nitrofuran-2-carbonyl)amino] 5-nitrofuran-2-carboxylate
CID 53323017
methyl 5-(2-methyl-3-oxoprop-1-enyl)furan-2-carboxylate
CID 79331405
methyl 4-[[1-(5-nitrofuran-2-carbonyl)azetidine-3-carbonyl]amino]benzoate
CID 90512154
5-nitro-N-[4-(propylsulfamoyl)phenyl]furan-2-carboxamide
CID 17146702
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 55417910
5-[(Z)-2-(benzenesulfonyl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzodioxole
CID 171976500
(Z)-2-methyl-3-(5-nitrofuran-2-yl)prop-2-enoate
CID 6934520
ethane;5-nitro-N-phenylfuran-2-carboxamide
CID 145187045

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-2-(4-acetamidophenyl)sulfonyl-2-(5-nitrofuran-2-yl)ethenyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(E)-2-(4-acetamidophenyl)sulfonyl-2-(5-nitrofuran-2-yl)ethenyl]furan-2-carboxylate (CID 5358937) is methyl 5-[(E)-2-(4-acetamidophenyl)sulfonyl-2-(5-nitrofuran-2-yl)ethenyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(E)-2-(4-acetamidophenyl)sulfonyl-2-(5-nitrofuran-2-yl)ethenyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(E)-2-(4-acetamidophenyl)sulfonyl-2-(5-nitrofuran-2-yl)ethenyl]furan-2-carboxylate is COC(=O)c1ccc(/C=C(\c2ccc([N+](=O)[O-])o2)S(=O)(=O)c2ccc(NC(C)=O)cc2)o1.
What is the InChIKey of methyl 5-[(E)-2-(4-acetamidophenyl)sulfonyl-2-(5-nitrofuran-2-yl)ethenyl]furan-2-carboxylate?
The InChIKey is JWZVKXBMKRDFNU-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H16N2O9S/c1-12(23)21-13-3-6-15(7-4-13)32(27,28)18(16-9-10-19(31-16)22(25)26)11-14-5-8-17(30-14)20(24)29-2/h3-11H,1-2H3,(H,21,23)/b18-11+.
What are the key properties of methyl 5-[(E)-2-(4-acetamidophenyl)sulfonyl-2-(5-nitrofuran-2-yl)ethenyl]furan-2-carboxylate?
methyl 5-[(E)-2-(4-acetamidophenyl)sulfonyl-2-(5-nitrofuran-2-yl)ethenyl]furan-2-carboxylate has a molecular weight of 460.42 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-2-(4-acetamidophenyl)sulfonyl-2-(5-nitrofuran-2-yl)ethenyl]furan-2-carboxylate is sourced from PubChem (CID 5358937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).