[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

C20H21BrN2O4S — CID 46673767

IUPAC[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)CSc2cc(C)c(Br)cc2C)cc1
InChIInChI=1S/C20H21BrN2O4S/c1-12-9-17(13(2)8-16(12)21)28-11-19(25)27-10-18(24)23-15-6-4-14(5-7-15)20(26)22-3/h4-9H,10-11H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyDZOQPLOOAGWTMX-UHFFFAOYSA-N
MW465.37 g/mol
LogP3.70
Rot. Bonds7

About [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (PubChem CID 46673767) has the molecular formula C20H21BrN2O4S and a molecular weight of 465.37 g/mol. Its IUPAC name is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
PubChem CID46673767
Molecular FormulaC20H21BrN2O4S
Molecular Weight465.37 g/mol
Exact Mass464.04
IUPAC Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)CSc2cc(C)c(Br)cc2C)cc1
InChIInChI=1S/C20H21BrN2O4S/c1-12-9-17(13(2)8-16(12)21)28-11-19(25)27-10-18(24)23-15-6-4-14(5-7-15)20(26)22-3/h4-9H,10-11H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyDZOQPLOOAGWTMX-UHFFFAOYSA-N
XLogP3.70
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate with MolForge

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 5125837
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2626406
N-(4-acetamidophenyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 26499660
4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-N-methylbenzamide
CID 27872538
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 9405454
[2-(4-chloroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7889811
[2-(methylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 8705420
ethyl 4-[[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]butanoate
CID 42963849
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 16540034
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 27968156
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 18273296
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2336011

Frequently Asked Questions

What is the IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (CID 46673767) is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is CNC(=O)c1ccc(NC(=O)COC(=O)CSc2cc(C)c(Br)cc2C)cc1.
What is the InChIKey of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is DZOQPLOOAGWTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4S/c1-12-9-17(13(2)8-16(12)21)28-11-19(25)27-10-18(24)23-15-6-4-14(5-7-15)20(26)22-3/h4-9H,10-11H2,1-3H3,(H,22,26)(H,23,24).
What are the key properties of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 465.37 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 46673767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).