[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate

C20H23NO4S — CID 55497357

IUPAC[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate
SMILESCc1cccc(C)c1NC(=O)C(C)OC(=O)c1cccc(CS(C)=O)c1
InChIInChI=1S/C20H23NO4S/c1-13-7-5-8-14(2)18(13)21-19(22)15(3)25-20(23)17-10-6-9-16(11-17)12-26(4)24/h5-11,15H,12H2,1-4H3,(H,21,22)
InChIKeyLOMAIFWCWLXMLN-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.37
Rot. Bonds6

About [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate (PubChem CID 55497357) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate.

Molecular Properties

Compound Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate
PubChem CID55497357
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate
SMILESCc1cccc(C)c1NC(=O)C(C)OC(=O)c1cccc(CS(C)=O)c1
InChIInChI=1S/C20H23NO4S/c1-13-7-5-8-14(2)18(13)21-19(22)15(3)25-20(23)17-10-6-9-16(11-17)12-26(4)24/h5-11,15H,12H2,1-4H3,(H,21,22)
InChIKeyLOMAIFWCWLXMLN-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974758
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate
CID 55497122
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 46619586
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 55393607
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8732340
(1-morpholin-4-yl-1-oxopropan-2-yl) 3-(methylsulfinylmethyl)benzoate
CID 55456096
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 18169674
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998621
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate
CID 55497579
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41291596
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 55417430
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 8576307

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate?
The IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate (CID 55497357) is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate.
What is the SMILES notation for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate?
The canonical SMILES for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate is Cc1cccc(C)c1NC(=O)C(C)OC(=O)c1cccc(CS(C)=O)c1.
What is the InChIKey of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate?
The InChIKey is LOMAIFWCWLXMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-13-7-5-8-14(2)18(13)21-19(22)15(3)25-20(23)17-10-6-9-16(11-17)12-26(4)24/h5-11,15H,12H2,1-4H3,(H,21,22).
What are the key properties of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate?
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate has a molecular weight of 373.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate is sourced from PubChem (CID 55497357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).