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

C22H18FN3O8S — CID 2127191

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H18FN3O8S/c1-33-20-8-3-2-7-18(20)25-35(31,32)16-6-4-5-14(11-16)22(28)34-13-21(27)24-15-9-10-17(23)19(12-15)26(29)30/h2-12,25H,13H2,1H3,(H,24,27)
InChIKeyWTYQZKFMUDXQJI-UHFFFAOYSA-N
MW503.46 g/mol
LogP3.34
Rot. Bonds9

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

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 2127191) has the molecular formula C22H18FN3O8S and a molecular weight of 503.46 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
PubChem CID2127191
Molecular FormulaC22H18FN3O8S
Molecular Weight503.46 g/mol
Exact Mass503.08
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H18FN3O8S/c1-33-20-8-3-2-7-18(20)25-35(31,32)16-6-4-5-14(11-16)22(28)34-13-21(27)24-15-9-10-17(23)19(12-15)26(29)30/h2-12,25H,13H2,1H3,(H,24,27)
InChIKeyWTYQZKFMUDXQJI-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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate (CID 2127191) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate is COc1ccccc1NS(=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-[(2-methoxyphenyl)sulfamoyl]benzoate?
The InChIKey is WTYQZKFMUDXQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O8S/c1-33-20-8-3-2-7-18(20)25-35(31,32)16-6-4-5-14(11-16)22(28)34-13-21(27)24-15-9-10-17(23)19(12-15)26(29)30/h2-12,25H,13H2,1H3,(H,24,27).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[(2-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-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2127191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).