[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate

C23H20F2N2O6S — CID 55417116

IUPAC[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C(=O)OC(C)C(=O)Nc3cc(F)ccc3F)cc2)cc1
InChIInChI=1S/C23H20F2N2O6S/c1-14(22(28)26-21-13-16(24)5-12-20(21)25)33-23(29)15-3-10-19(11-4-15)34(30,31)27-17-6-8-18(32-2)9-7-17/h3-14,27H,1-2H3,(H,26,28)
InChIKeyGNTXPOWVXMFVHC-UHFFFAOYSA-N
MW490.48 g/mol
LogP3.96
Rot. Bonds8

About [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 55417116) has the molecular formula C23H20F2N2O6S and a molecular weight of 490.48 g/mol. Its IUPAC name is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
PubChem CID55417116
Molecular FormulaC23H20F2N2O6S
Molecular Weight490.48 g/mol
Exact Mass490.10
IUPAC Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C(=O)OC(C)C(=O)Nc3cc(F)ccc3F)cc2)cc1
InChIInChI=1S/C23H20F2N2O6S/c1-14(22(28)26-21-13-16(24)5-12-20(21)25)33-23(29)15-3-10-19(11-4-15)34(30,31)27-17-6-8-18(32-2)9-7-17/h3-14,27H,1-2H3,(H,26,28)
InChIKeyGNTXPOWVXMFVHC-UHFFFAOYSA-N
XLogP3.96
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 8979230
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42966975
[1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42977439
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 42987263
N-[2-fluoro-5-[(4-methoxyphenyl)sulfonylamino]phenyl]acetamide
CID 46603660
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 46619844
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2373481
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2372389
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-fluorobenzoate
CID 24686418
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2371702
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 16567077
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46621681

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate (CID 55417116) is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate is COc1ccc(NS(=O)(=O)c2ccc(C(=O)OC(C)C(=O)Nc3cc(F)ccc3F)cc2)cc1.
What is the InChIKey of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate?
The InChIKey is GNTXPOWVXMFVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O6S/c1-14(22(28)26-21-13-16(24)5-12-20(21)25)33-23(29)15-3-10-19(11-4-15)34(30,31)27-17-6-8-18(32-2)9-7-17/h3-14,27H,1-2H3,(H,26,28).
What are the key properties of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate?
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate has a molecular weight of 490.48 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 55417116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).