[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

C20H21BrN2O4S — CID 16527759

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CSc2ccc(Br)cc2C)cc1
InChIInChI=1S/C20H21BrN2O4S/c1-12-10-15(21)4-9-18(12)28-11-19(25)27-13(2)20(26)23-17-7-5-16(6-8-17)22-14(3)24/h4-10,13H,11H2,1-3H3,(H,22,24)(H,23,26)
InChIKeyOVXFRWVLKLXLSK-UHFFFAOYSA-N
MW465.37 g/mol
LogP4.38
Rot. Bonds7

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 16527759) has the molecular formula C20H21BrN2O4S and a molecular weight of 465.37 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID16527759
Molecular FormulaC20H21BrN2O4S
Molecular Weight465.37 g/mol
Exact Mass464.04
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CSc2ccc(Br)cc2C)cc1
InChIInChI=1S/C20H21BrN2O4S/c1-12-10-15(21)4-9-18(12)28-11-19(25)27-13(2)20(26)23-17-7-5-16(6-8-17)22-14(3)24/h4-10,13H,11H2,1-3H3,(H,22,24)(H,23,26)
InChIKeyOVXFRWVLKLXLSK-UHFFFAOYSA-N
XLogP4.38
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 ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-Oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2642206
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 24981565
[2-(2-Bromoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2383665
[1-(4-Methylanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate
CID 4385553
[2-(2-Cyanoanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2353470
[2-[4-(Dimethylamino)anilino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 2479351
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 4842897
CID 12006230
CID 12006230
[2-(2,5-Difluoroanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2364697
(1-Anilino-1-oxopropan-2-yl) 3-(4-methylphenyl)sulfanylpropanoate
CID 24981272
[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

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 16527759) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CSc2ccc(Br)cc2C)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is OVXFRWVLKLXLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4S/c1-12-10-15(21)4-9-18(12)28-11-19(25)27-13(2)20(26)23-17-7-5-16(6-8-17)22-14(3)24/h4-10,13H,11H2,1-3H3,(H,22,24)(H,23,26).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 465.37 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 16527759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).