[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate

C19H20FN3O7S — CID 2557753

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1
InChIInChI=1S/C19H20FN3O7S/c1-3-22(4-2)31(28,29)15-8-5-13(6-9-15)19(25)30-12-18(24)21-17-11-14(23(26)27)7-10-16(17)20/h5-11H,3-4,12H2,1-2H3,(H,21,24)
InChIKeyBNCKHBZHLIYBHB-UHFFFAOYSA-N
MW453.45 g/mol
LogP2.56
Rot. Bonds9

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate (PubChem CID 2557753) has the molecular formula C19H20FN3O7S and a molecular weight of 453.45 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
PubChem CID2557753
Molecular FormulaC19H20FN3O7S
Molecular Weight453.45 g/mol
Exact Mass453.10
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1
InChIInChI=1S/C19H20FN3O7S/c1-3-22(4-2)31(28,29)15-8-5-13(6-9-15)19(25)30-12-18(24)21-17-11-14(23(26)27)7-10-16(17)20/h5-11H,3-4,12H2,1-2H3,(H,21,24)
InChIKeyBNCKHBZHLIYBHB-UHFFFAOYSA-N
XLogP2.56
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.56
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-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 27937906
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2373388
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-(diethylsulfamoyl)benzoate
CID 2557746
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518378
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064816
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7908854
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631379
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-methylbenzoate
CID 7971596
[2-(2-chloroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557633
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587626
(2-anilino-2-oxoethyl) 4-(diethylsulfamoyl)benzoate
CID 2557673

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate (CID 2557753) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The InChIKey is BNCKHBZHLIYBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O7S/c1-3-22(4-2)31(28,29)15-8-5-13(6-9-15)19(25)30-12-18(24)21-17-11-14(23(26)27)7-10-16(17)20/h5-11H,3-4,12H2,1-2H3,(H,21,24).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 453.45 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2557753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).