[2-(2-nitroanilino)-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate

C22H19N3O8S — CID 55317687

IUPAC[2-(2-nitroanilino)-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O8S/c26-21(24-19-5-1-2-6-20(19)25(28)29)15-33-22(27)12-9-16-7-10-18(11-8-16)34(30,31)23-14-17-4-3-13-32-17/h1-13,23H,14-15H2,(H,24,26)/b12-9+
InChIKeyLZBZLDKNGKIHRE-FMIVXFBMSA-N
MW485.47 g/mol
LogP2.86
Rot. Bonds10

About [2-(2-nitroanilino)-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate

[2-(2-nitroanilino)-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 55317687) has the molecular formula C22H19N3O8S and a molecular weight of 485.47 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID55317687
Molecular FormulaC22H19N3O8S
Molecular Weight485.47 g/mol
Exact Mass485.09
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O8S/c26-21(24-19-5-1-2-6-20(19)25(28)29)15-33-22(27)12-9-16-7-10-18(11-8-16)34(30,31)23-14-17-4-3-13-32-17/h1-13,23H,14-15H2,(H,24,26)/b12-9+
InChIKeyLZBZLDKNGKIHRE-FMIVXFBMSA-N
XLogP2.86
TPSA157.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2-nitroanilino)-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 29169479
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 29169478
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 71953624
[2-(2-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7881096
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 16537425
(E)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187325
4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 9163944
(E)-N-(2-anilino-2-oxoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 46425027
3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-(2-morpholin-4-ylphenyl)prop-2-enamide
CID 3248207
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2426056
(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-propylprop-2-enamide
CID 35743980
(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-(2-phenylethyl)prop-2-enamide
CID 42992435

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate (CID 55317687) is [2-(2-nitroanilino)-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is LZBZLDKNGKIHRE-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H19N3O8S/c26-21(24-19-5-1-2-6-20(19)25(28)29)15-33-22(27)12-9-16-7-10-18(11-8-16)34(30,31)23-14-17-4-3-13-32-17/h1-13,23H,14-15H2,(H,24,26)/b12-9+.
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate?
[2-(2-nitroanilino)-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 485.47 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 55317687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).