[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate

C22H18FN3O7S — CID 2598983

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H18FN3O7S/c1-25(17-5-3-2-4-6-17)34(31,32)18-10-7-15(8-11-18)22(28)33-14-21(27)24-16-9-12-19(23)20(13-16)26(29)30/h2-13H,14H2,1H3,(H,24,27)
InChIKeyUEGXBZSGNYHSCL-UHFFFAOYSA-N
MW487.47 g/mol
LogP3.35
Rot. Bonds8

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 2598983) has the molecular formula C22H18FN3O7S and a molecular weight of 487.47 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID2598983
Molecular FormulaC22H18FN3O7S
Molecular Weight487.47 g/mol
Exact Mass487.08
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H18FN3O7S/c1-25(17-5-3-2-4-6-17)34(31,32)18-10-7-15(8-11-18)22(28)33-14-21(27)24-16-9-12-19(23)20(13-16)26(29)30/h2-13H,14H2,1H3,(H,24,27)
InChIKeyUEGXBZSGNYHSCL-UHFFFAOYSA-N
XLogP3.35
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate 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-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577813
[2-(3,5-difluoroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 36501143
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2380188
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 42966204
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598584
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate
CID 2505184
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 42001667
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2444874
2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505500
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 2393523
[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate
CID 18777850
[2-(2,6-diethylanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 4802880

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate (CID 2598983) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate is CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is UEGXBZSGNYHSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O7S/c1-25(17-5-3-2-4-6-17)34(31,32)18-10-7-15(8-11-18)22(28)33-14-21(27)24-16-9-12-19(23)20(13-16)26(29)30/h2-13H,14H2,1H3,(H,24,27).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 487.47 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2598983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).