[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate

C20H23NO4S — CID 11935992

IUPAC[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
SMILESCC[S@](=O)c1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C20H23NO4S/c1-5-26(24)18-9-7-6-8-16(18)20(23)25-15(4)19(22)21-17-11-10-13(2)12-14(17)3/h6-12,15H,5H2,1-4H3,(H,21,22)/t15-,26+/m1/s1
InChIKeyVJSMEDONRXDDHU-WZQKQDCOSA-N
MW373.47 g/mol
LogP3.61
Rot. Bonds6

About [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate

[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate (PubChem CID 11935992) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
PubChem CID11935992
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
SMILESCC[S@](=O)c1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C20H23NO4S/c1-5-26(24)18-9-7-6-8-16(18)20(23)25-15(4)19(22)21-17-11-10-13(2)12-14(17)3/h6-12,15H,5H2,1-4H3,(H,21,22)/t15-,26+/m1/s1
InChIKeyVJSMEDONRXDDHU-WZQKQDCOSA-N
XLogP3.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate with MolForge

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Related Compounds

[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
CID 11936030
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916388
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11924941
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908147
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
CID 11936072
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908226
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
CID 11936026
[(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
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976473
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916280
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
CID 11935994

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate?
The IUPAC name of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate (CID 11935992) is [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate.
What is the SMILES notation for [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate?
The canonical SMILES for [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate is CC[S@](=O)c1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate?
The InChIKey is VJSMEDONRXDDHU-WZQKQDCOSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-5-26(24)18-9-7-6-8-16(18)20(23)25-15(4)19(22)21-17-11-10-13(2)12-14(17)3/h6-12,15H,5H2,1-4H3,(H,21,22)/t15-,26+/m1/s1.
What are the key properties of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate?
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate has a molecular weight of 373.47 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate is sourced from PubChem (CID 11935992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).