[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate

C22H18FN3O8S — CID 2117738

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3F)c2)cc1
InChIInChI=1S/C22H18FN3O8S/c1-33-17-8-5-15(6-9-17)25-35(31,32)18-4-2-3-14(11-18)22(28)34-13-21(27)24-20-12-16(26(29)30)7-10-19(20)23/h2-12,25H,13H2,1H3,(H,24,27)
InChIKeyOWOPFZKQXPIUHY-UHFFFAOYSA-N
MW503.46 g/mol
LogP3.34
Rot. Bonds9

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 2117738) has the molecular formula C22H18FN3O8S and a molecular weight of 503.46 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
PubChem CID2117738
Molecular FormulaC22H18FN3O8S
Molecular Weight503.46 g/mol
Exact Mass503.08
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3F)c2)cc1
InChIInChI=1S/C22H18FN3O8S/c1-33-17-8-5-15(6-9-17)25-35(31,32)18-4-2-3-14(11-18)22(28)34-13-21(27)24-20-12-16(26(29)30)7-10-19(20)23/h2-12,25H,13H2,1H3,(H,24,27)
InChIKeyOWOPFZKQXPIUHY-UHFFFAOYSA-N
XLogP3.34
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)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

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate (CID 2117738) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate is COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3F)c2)cc1.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate?
The InChIKey is OWOPFZKQXPIUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O8S/c1-33-17-8-5-15(6-9-17)25-35(31,32)18-4-2-3-14(11-18)22(28)34-13-21(27)24-20-12-16(26(29)30)7-10-19(20)23/h2-12,25H,13H2,1H3,(H,24,27).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate has a molecular weight of 503.46 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2117738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).