[(2S)-1-anilino-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoate

C23H21FN2O5S — CID 29375618

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H21FN2O5S/c1-15-8-9-17(14-21(15)32(29,30)26-20-12-10-18(24)11-13-20)23(28)31-16(2)22(27)25-19-6-4-3-5-7-19/h3-14,16,26H,1-2H3,(H,25,27)/t16-/m0/s1
InChIKeyKGKNSKMHUPYUJF-INIZCTEOSA-N
MW456.50 g/mol
LogP4.12
Rot. Bonds7

About [(2S)-1-anilino-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoate

[(2S)-1-anilino-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoate (PubChem CID 29375618) has the molecular formula C23H21FN2O5S and a molecular weight of 456.50 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoate
PubChem CID29375618
Molecular FormulaC23H21FN2O5S
Molecular Weight456.50 g/mol
Exact Mass456.12
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H21FN2O5S/c1-15-8-9-17(14-21(15)32(29,30)26-20-12-10-18(24)11-13-20)23(28)31-16(2)22(27)25-19-6-4-3-5-7-19/h3-14,16,26H,1-2H3,(H,25,27)/t16-/m0/s1
InChIKeyKGKNSKMHUPYUJF-INIZCTEOSA-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 [(2S)-1-anilino-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoate with MolForge

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Related Compounds

[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 2409409
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 3549447
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate
CID 25039319
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974481
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-fluorobenzoate
CID 24686418
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate
CID 16530614
[(2R)-1-anilino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523840
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803967
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 46619844
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]-4-methylbenzoate
CID 9068373
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239
[(2R)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823667

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoate?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoate (CID 29375618) is [(2S)-1-anilino-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoate.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoate?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoate is Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoate?
The InChIKey is KGKNSKMHUPYUJF-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21FN2O5S/c1-15-8-9-17(14-21(15)32(29,30)26-20-12-10-18(24)11-13-20)23(28)31-16(2)22(27)25-19-6-4-3-5-7-19/h3-14,16,26H,1-2H3,(H,25,27)/t16-/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoate?
[(2S)-1-anilino-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoate 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 [(2S)-1-anilino-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 29375618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).