[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate

C19H20N2O6S — CID 55928416

IUPAC[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C19H20N2O6S/c1-13(21-28(25,26)17-9-4-3-5-10-17)19(24)27-12-18(23)20-16-8-6-7-15(11-16)14(2)22/h3-11,13,21H,12H2,1-2H3,(H,20,23)/t13-/m0/s1
InChIKeyHMNGLAHGKAVTCP-ZDUSSCGKSA-N
MW404.44 g/mol
LogP1.74
Rot. Bonds8

About [2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate

[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate (PubChem CID 55928416) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
PubChem CID55928416
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C19H20N2O6S/c1-13(21-28(25,26)17-9-4-3-5-10-17)19(24)27-12-18(23)20-16-8-6-7-15(11-16)14(2)22/h3-11,13,21H,12H2,1-2H3,(H,20,23)/t13-/m0/s1
InChIKeyHMNGLAHGKAVTCP-ZDUSSCGKSA-N
XLogP1.74
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928378
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927313
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927755
methyl 3-[[2-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxy]acetyl]amino]benzoate
CID 55323585
methyl 4-[[2-[(2S)-2-(benzenesulfonamido)propanoyl]oxyacetyl]amino]benzoate
CID 55937437
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55365933
[2-(3-acetylanilino)-2-oxoethyl] 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoate
CID 4847643
N-(3-acetylphenyl)-2-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 1314176
[2-(3-ethylanilino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927791
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 8843274
[2-(3-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927790
butyl 4-[[2-[2-(benzenesulfonamido)propanoyloxy]acetyl]amino]benzoate
CID 55326461

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate (CID 55928416) is [2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate is CC(=O)c1cccc(NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate?
The InChIKey is HMNGLAHGKAVTCP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-13(21-28(25,26)17-9-4-3-5-10-17)19(24)27-12-18(23)20-16-8-6-7-15(11-16)14(2)22/h3-11,13,21H,12H2,1-2H3,(H,20,23)/t13-/m0/s1.
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate?
[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate has a molecular weight of 404.44 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 55928416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).