[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate

C20H23NO5S — CID 55497122

IUPAC[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate
SMILESCCOc1ccc(NC(=O)C(C)OC(=O)c2cccc(CS(C)=O)c2)cc1
InChIInChI=1S/C20H23NO5S/c1-4-25-18-10-8-17(9-11-18)21-19(22)14(2)26-20(23)16-7-5-6-15(12-16)13-27(3)24/h5-12,14H,4,13H2,1-3H3,(H,21,22)
InChIKeyIXIWPPKCDVWQLQ-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.15
Rot. Bonds8

About [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate

[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate (PubChem CID 55497122) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate.

Molecular Properties

Compound Name[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate
PubChem CID55497122
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate
SMILESCCOc1ccc(NC(=O)C(C)OC(=O)c2cccc(CS(C)=O)c2)cc1
InChIInChI=1S/C20H23NO5S/c1-4-25-18-10-8-17(9-11-18)21-19(22)14(2)26-20(23)16-7-5-6-15(12-16)13-27(3)24/h5-12,14H,4,13H2,1-3H3,(H,21,22)
InChIKeyIXIWPPKCDVWQLQ-UHFFFAOYSA-N
XLogP3.15
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 46629707
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate
CID 55497357
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 6915084
methyl 3-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8639971
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] benzoate
CID 7514975
(2S)-N-(4-ethoxyphenyl)-2-(3-ethylphenoxy)propanamide
CID 25465522
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 7709476
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate
CID 7860029
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 43014117
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751738
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751736
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736375

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate?
The IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate (CID 55497122) is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate.
What is the SMILES notation for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate?
The canonical SMILES for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate is CCOc1ccc(NC(=O)C(C)OC(=O)c2cccc(CS(C)=O)c2)cc1.
What is the InChIKey of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate?
The InChIKey is IXIWPPKCDVWQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-4-25-18-10-8-17(9-11-18)21-19(22)14(2)26-20(23)16-7-5-6-15(12-16)13-27(3)24/h5-12,14H,4,13H2,1-3H3,(H,21,22).
What are the key properties of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate?
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate has a molecular weight of 389.47 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate is sourced from PubChem (CID 55497122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).