[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate

C22H19FN2O5S — CID 2646873

IUPAC[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)O[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)c1
InChIInChI=1S/C22H19FN2O5S/c1-24-31(28,29)19-9-5-8-16(14-19)22(27)30-20(15-6-3-2-4-7-15)21(26)25-18-12-10-17(23)11-13-18/h2-14,20,24H,1H3,(H,25,26)/t20-/m0/s1
InChIKeyFMDLDPBJJBDRKV-FQEVSTJZSA-N
MW442.47 g/mol
LogP3.27
Rot. Bonds7

About [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate

[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 2646873) has the molecular formula C22H19FN2O5S and a molecular weight of 442.47 g/mol. Its IUPAC name is [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate
PubChem CID2646873
Molecular FormulaC22H19FN2O5S
Molecular Weight442.47 g/mol
Exact Mass442.10
IUPAC Name[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)O[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)c1
InChIInChI=1S/C22H19FN2O5S/c1-24-31(28,29)19-9-5-8-16(14-19)22(27)30-20(15-6-3-2-4-7-15)21(26)25-18-12-10-17(23)11-13-18/h2-14,20,24H,1H3,(H,25,26)/t20-/m0/s1
InChIKeyFMDLDPBJJBDRKV-FQEVSTJZSA-N
XLogP3.27
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate
CID 2441225
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 46824315
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9065094
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate
CID 8612028
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate
CID 42971872
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 7725604
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 9320873
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 7975410
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 7890444
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 16517612
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 16518158
[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 41166035

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate (CID 2646873) is [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)O[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is FMDLDPBJJBDRKV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19FN2O5S/c1-24-31(28,29)19-9-5-8-16(14-19)22(27)30-20(15-6-3-2-4-7-15)21(26)25-18-12-10-17(23)11-13-18/h2-14,20,24H,1H3,(H,25,26)/t20-/m0/s1.
What are the key properties of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate?
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 442.47 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 2646873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).