[2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethylsulfinylbenzoate

C20H23NO4S — CID 46815543

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OCC(=O)NCCCc1ccccc1
InChIInChI=1S/C20H23NO4S/c1-2-26(24)18-13-7-6-12-17(18)20(23)25-15-19(22)21-14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13H,2,8,11,14-15H2,1H3,(H,21,22)
InChIKeyVUSJXSFWWBMEGK-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.72
Rot. Bonds9

About [2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethylsulfinylbenzoate

[2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethylsulfinylbenzoate (PubChem CID 46815543) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethylsulfinylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethylsulfinylbenzoate
PubChem CID46815543
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OCC(=O)NCCCc1ccccc1
InChIInChI=1S/C20H23NO4S/c1-2-26(24)18-13-7-6-12-17(18)20(23)25-15-19(22)21-14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13H,2,8,11,14-15H2,1H3,(H,21,22)
InChIKeyVUSJXSFWWBMEGK-UHFFFAOYSA-N
XLogP2.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11926455
[2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11924924
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11924991
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-bromobenzoate
CID 2624058
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916267
[3-[(2-ethylsulfinylbenzoyl)oxymethyl]phenyl]methyl 2-ethylsulfinylbenzoate
CID 55374801
[2-(2-bromoanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 7801556
[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584947
[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927602
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926734
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11916249
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916212

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethylsulfinylbenzoate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethylsulfinylbenzoate (CID 46815543) is [2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethylsulfinylbenzoate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethylsulfinylbenzoate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethylsulfinylbenzoate is CCS(=O)c1ccccc1C(=O)OCC(=O)NCCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethylsulfinylbenzoate?
The InChIKey is VUSJXSFWWBMEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-2-26(24)18-13-7-6-12-17(18)20(23)25-15-19(22)21-14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13H,2,8,11,14-15H2,1H3,(H,21,22).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethylsulfinylbenzoate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethylsulfinylbenzoate has a molecular weight of 373.47 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethylsulfinylbenzoate is sourced from PubChem (CID 46815543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).