[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

C20H22BrNO3S — CID 2642206

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(C)c(NC(=O)COC(=O)CSc2ccc(Br)cc2C)c(C)c1
InChIInChI=1S/C20H22BrNO3S/c1-12-7-14(3)20(15(4)8-12)22-18(23)10-25-19(24)11-26-17-6-5-16(21)9-13(17)2/h5-9H,10-11H2,1-4H3,(H,22,23)
InChIKeyGZNYZVIOIRLMHD-UHFFFAOYSA-N
MW436.37 g/mol
LogP4.96
Rot. Bonds6

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 2642206) has the molecular formula C20H22BrNO3S and a molecular weight of 436.37 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID2642206
Molecular FormulaC20H22BrNO3S
Molecular Weight436.37 g/mol
Exact Mass435.05
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(C)c(NC(=O)COC(=O)CSc2ccc(Br)cc2C)c(C)c1
InChIInChI=1S/C20H22BrNO3S/c1-12-7-14(3)20(15(4)8-12)22-18(23)10-25-19(24)11-26-17-6-5-16(21)9-13(17)2/h5-9H,10-11H2,1-4H3,(H,22,23)
InChIKeyGZNYZVIOIRLMHD-UHFFFAOYSA-N
XLogP4.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate with MolForge

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Related Compounds

[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 16527759
[2-(2-Cyanoanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2353470
CID 12006230
CID 12006230
[2-(2,5-Difluoroanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2364697
[2-[4-(Diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate;sulfuric acid
CID 2356440
[2-(2-Bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 4849450
[2-Oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2350075
[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7352778
[2-(2-Ethyl-6-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355111
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355284
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355287
[2-(4-Bromo-2-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355288

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 2642206) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is Cc1cc(C)c(NC(=O)COC(=O)CSc2ccc(Br)cc2C)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is GZNYZVIOIRLMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO3S/c1-12-7-14(3)20(15(4)8-12)22-18(23)10-25-19(24)11-26-17-6-5-16(21)9-13(17)2/h5-9H,10-11H2,1-4H3,(H,22,23).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 436.37 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 2642206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).