[1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate

C19H21FN2O5S — CID 55422213

IUPAC[1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1cccc(C(=O)OC(C)C(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C19H21FN2O5S/c1-12(2)22-28(25,26)17-9-4-6-14(10-17)19(24)27-13(3)18(23)21-16-8-5-7-15(20)11-16/h4-13,22H,1-3H3,(H,21,23)
InChIKeySCXIMTWAAVIBAN-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.70
Rot. Bonds7

About [1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate

[1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate (PubChem CID 55422213) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is [1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate
PubChem CID55422213
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name[1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1cccc(C(=O)OC(C)C(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C19H21FN2O5S/c1-12(2)22-28(25,26)17-9-4-6-14(10-17)19(24)27-13(3)18(23)21-16-8-5-7-15(20)11-16/h4-13,22H,1-3H3,(H,21,23)
InChIKeySCXIMTWAAVIBAN-UHFFFAOYSA-N
XLogP2.70
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate
CID 7768294
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8954860
[(2R)-1-anilino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523840
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 46619844
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 7975410
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612332
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-fluorobenzoate
CID 24686418
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-(propan-2-ylsulfamoyl)benzamide
CID 9439272
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803967
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605666
[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 41166035
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 46629233

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate (CID 55422213) is [1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for [1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for [1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate is CC(C)NS(=O)(=O)c1cccc(C(=O)OC(C)C(=O)Nc2cccc(F)c2)c1.
What is the InChIKey of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is SCXIMTWAAVIBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-12(2)22-28(25,26)17-9-4-6-14(10-17)19(24)27-13(3)18(23)21-16-8-5-7-15(20)11-16/h4-13,22H,1-3H3,(H,21,23).
What are the key properties of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate?
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 408.45 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 55422213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).