[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(S)-ethylsulfinyl]benzoate

C24H23NO5S — CID 51616553

IUPAC[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
SMILESCC[S@](=O)c1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H23NO5S/c1-3-31(28)22-12-8-7-11-21(22)24(27)29-17(2)23(26)25-18-13-15-20(16-14-18)30-19-9-5-4-6-10-19/h4-17H,3H2,1-2H3,(H,25,26)/t17-,31+/m1/s1
InChIKeyVZKTYAGTUMTVDS-INZIPBBXSA-N
MW437.52 g/mol
LogP4.79
Rot. Bonds8

About [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(S)-ethylsulfinyl]benzoate

[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(S)-ethylsulfinyl]benzoate (PubChem CID 51616553) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(S)-ethylsulfinyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
PubChem CID51616553
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Name[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
SMILESCC[S@](=O)c1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H23NO5S/c1-3-31(28)22-12-8-7-11-21(22)24(27)29-17(2)23(26)25-18-13-15-20(16-14-18)30-19-9-5-4-6-10-19/h4-17H,3H2,1-2H3,(H,25,26)/t17-,31+/m1/s1
InChIKeyVZKTYAGTUMTVDS-INZIPBBXSA-N
XLogP4.79
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916388
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
CID 11935994
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11924941
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 30126317
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908222
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908143
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916372
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908147
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916280
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11926872
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926871
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11935992

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(S)-ethylsulfinyl]benzoate?
The IUPAC name of [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(S)-ethylsulfinyl]benzoate (CID 51616553) is [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(S)-ethylsulfinyl]benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(S)-ethylsulfinyl]benzoate?
The canonical SMILES for [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(S)-ethylsulfinyl]benzoate is CC[S@](=O)c1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(S)-ethylsulfinyl]benzoate?
The InChIKey is VZKTYAGTUMTVDS-INZIPBBXSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-3-31(28)22-12-8-7-11-21(22)24(27)29-17(2)23(26)25-18-13-15-20(16-14-18)30-19-9-5-4-6-10-19/h4-17H,3H2,1-2H3,(H,25,26)/t17-,31+/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(S)-ethylsulfinyl]benzoate?
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(S)-ethylsulfinyl]benzoate has a molecular weight of 437.52 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(S)-ethylsulfinyl]benzoate is sourced from PubChem (CID 51616553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).