[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate

C23H20F2N2O5S — CID 2372389

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1
InChIInChI=1S/C23H20F2N2O5S/c1-14-3-7-17(8-4-14)26-22(28)15(2)32-23(29)16-5-9-18(10-6-16)27-33(30,31)19-11-12-20(24)21(25)13-19/h3-13,15,27H,1-2H3,(H,26,28)/t15-/m0/s1
InChIKeyUMIOVTAXDWCIGT-HNNXBMFYSA-N
MW474.49 g/mol
LogP4.26
Rot. Bonds7

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate (PubChem CID 2372389) has the molecular formula C23H20F2N2O5S and a molecular weight of 474.49 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
PubChem CID2372389
Molecular FormulaC23H20F2N2O5S
Molecular Weight474.49 g/mol
Exact Mass474.11
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1
InChIInChI=1S/C23H20F2N2O5S/c1-14-3-7-17(8-4-14)26-22(28)15(2)32-23(29)16-5-9-18(10-6-16)27-33(30,31)19-11-12-20(24)21(25)13-19/h3-13,15,27H,1-2H3,(H,26,28)/t15-/m0/s1
InChIKeyUMIOVTAXDWCIGT-HNNXBMFYSA-N
XLogP4.26
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate with MolForge

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Related Compounds

[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2371702
[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
[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
[1-(4-nitroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 42987268
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 3412105
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoate
CID 2357635
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate
CID 42997588
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-fluorobenzoate
CID 24686418
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 7247773
[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 98291684

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate (CID 2372389) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The InChIKey is UMIOVTAXDWCIGT-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H20F2N2O5S/c1-14-3-7-17(8-4-14)26-22(28)15(2)32-23(29)16-5-9-18(10-6-16)27-33(30,31)19-11-12-20(24)21(25)13-19/h3-13,15,27H,1-2H3,(H,26,28)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate has a molecular weight of 474.49 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2372389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).