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

C22H18FN3O7S — CID 2577813

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H18FN3O7S/c1-25(17-7-3-2-4-8-17)34(31,32)18-9-5-6-15(12-18)22(28)33-14-21(27)24-16-10-11-19(23)20(13-16)26(29)30/h2-13H,14H2,1H3,(H,24,27)
InChIKeyXEAADAFQDSKNGV-UHFFFAOYSA-N
MW487.47 g/mol
LogP3.35
Rot. Bonds8

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

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 2577813) 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] 3-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID2577813
Molecular FormulaC22H18FN3O7S
Molecular Weight487.47 g/mol
Exact Mass487.08
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H18FN3O7S/c1-25(17-7-3-2-4-8-17)34(31,32)18-9-5-6-15(12-18)22(28)33-14-21(27)24-16-10-11-19(23)20(13-16)26(29)30/h2-13H,14H2,1H3,(H,24,27)
InChIKeyXEAADAFQDSKNGV-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'}

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Related Compounds

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598983
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 42001667
[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate
CID 18777850
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 24981815
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 16535032
[2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577529
[2-(3,5-difluoroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 36501143
[2-(4-methylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 42965242
[2-(2-methoxyanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2348338
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607747
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

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (CID 2577813) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is XEAADAFQDSKNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O7S/c1-25(17-7-3-2-4-8-17)34(31,32)18-9-5-6-15(12-18)22(28)33-14-21(27)24-16-10-11-19(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] 3-[methyl(phenyl)sulfamoyl]benzoate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[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] 3-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2577813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).