[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate

C23H21FN2O5S — CID 42987263

IUPAC[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)OC(C)C(=O)Nc3ccccc3F)cc2)cc1
InChIInChI=1S/C23H21FN2O5S/c1-15-7-11-18(12-8-15)26-32(29,30)19-13-9-17(10-14-19)23(28)31-16(2)22(27)25-21-6-4-3-5-20(21)24/h3-14,16,26H,1-2H3,(H,25,27)
InChIKeyVQSNAIKCTPNREF-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.12
Rot. Bonds7

About [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 42987263) has the molecular formula C23H21FN2O5S and a molecular weight of 456.50 g/mol. Its IUPAC name is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
PubChem CID42987263
Molecular FormulaC23H21FN2O5S
Molecular Weight456.50 g/mol
Exact Mass456.12
IUPAC Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)OC(C)C(=O)Nc3ccccc3F)cc2)cc1
InChIInChI=1S/C23H21FN2O5S/c1-15-7-11-18(12-8-15)26-32(29,30)19-13-9-17(10-14-19)23(28)31-16(2)22(27)25-21-6-4-3-5-20(21)24/h3-14,16,26H,1-2H3,(H,25,27)
InChIKeyVQSNAIKCTPNREF-UHFFFAOYSA-N
XLogP4.12
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate
CID 42997588
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 46619844
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2372389
[1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42977439
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(phenylsulfamoyl)benzoate
CID 55417394
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 55417116
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2373481
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
[1-(4-nitroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 42987268
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 7247773
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 2606399
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 42997618

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate (CID 42987263) is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OC(C)C(=O)Nc3ccccc3F)cc2)cc1.
What is the InChIKey of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is VQSNAIKCTPNREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5S/c1-15-7-11-18(12-8-15)26-32(29,30)19-13-9-17(10-14-19)23(28)31-16(2)22(27)25-21-6-4-3-5-20(21)24/h3-14,16,26H,1-2H3,(H,25,27).
What are the key properties of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 456.50 g/mol, XLogP of 4.12, 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] 4-[(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 42987263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).