[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate

C23H20ClFN2O5S — CID 42997618

IUPAC[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)OC(C)C(=O)Nc3ccccc3F)c2)c1
InChIInChI=1S/C23H20ClFN2O5S/c1-14-6-5-7-16(12-14)27-33(30,31)17-10-11-19(24)18(13-17)23(29)32-15(2)22(28)26-21-9-4-3-8-20(21)25/h3-13,15,27H,1-2H3,(H,26,28)
InChIKeyYJJJELBHBIPEMD-UHFFFAOYSA-N
MW490.94 g/mol
LogP4.77
Rot. Bonds7

About [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate (PubChem CID 42997618) has the molecular formula C23H20ClFN2O5S and a molecular weight of 490.94 g/mol. Its IUPAC name is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate
PubChem CID42997618
Molecular FormulaC23H20ClFN2O5S
Molecular Weight490.94 g/mol
Exact Mass490.08
IUPAC Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)OC(C)C(=O)Nc3ccccc3F)c2)c1
InChIInChI=1S/C23H20ClFN2O5S/c1-14-6-5-7-16(12-14)27-33(30,31)17-10-11-19(24)18(13-17)23(29)32-15(2)22(28)26-21-9-4-3-8-20(21)25/h3-13,15,27H,1-2H3,(H,26,28)
InChIKeyYJJJELBHBIPEMD-UHFFFAOYSA-N
XLogP4.77
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 43001129
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate
CID 42997588
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7762534
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 42987263
[1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104176
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate
CID 98393706
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508657
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2-methylbenzoate
CID 24588058
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2373481
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoate
CID 98384330
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoate
CID 98384329
2-chloro-N-(3-methylphenyl)-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 1310313

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate (CID 42997618) is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate is Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)OC(C)C(=O)Nc3ccccc3F)c2)c1.
What is the InChIKey of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate?
The InChIKey is YJJJELBHBIPEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O5S/c1-14-6-5-7-16(12-14)27-33(30,31)17-10-11-19(24)18(13-17)23(29)32-15(2)22(28)26-21-9-4-3-8-20(21)25/h3-13,15,27H,1-2H3,(H,26,28).
What are the key properties of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate?
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate has a molecular weight of 490.94 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 42997618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).