[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate

C16H12BrF2NO3S — CID 29219382

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc(Br)cc1)Nc1ccc(F)cc1F
InChIInChI=1S/C16H12BrF2NO3S/c17-10-1-4-12(5-2-10)24-9-16(22)23-8-15(21)20-14-6-3-11(18)7-13(14)19/h1-7H,8-9H2,(H,20,21)
InChIKeyWGYWHYLEBRHJRO-UHFFFAOYSA-N
MW416.24 g/mol
LogP4.00
Rot. Bonds6

About [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate

[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate (PubChem CID 29219382) has the molecular formula C16H12BrF2NO3S and a molecular weight of 416.24 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
PubChem CID29219382
Molecular FormulaC16H12BrF2NO3S
Molecular Weight416.24 g/mol
Exact Mass414.97
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc(Br)cc1)Nc1ccc(F)cc1F
InChIInChI=1S/C16H12BrF2NO3S/c17-10-1-4-12(5-2-10)24-9-16(22)23-8-15(21)20-14-6-3-11(18)7-13(14)19/h1-7H,8-9H2,(H,20,21)
InChIKeyWGYWHYLEBRHJRO-UHFFFAOYSA-N
XLogP4.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548137
2-(4-bromophenyl)sulfanyl-N-(4-fluoro-2-methylphenyl)acetamide
CID 7924484
2-(4-bromophenyl)-N-(2,4-difluorophenyl)acetamide
CID 884138
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2627910
2-(4-bromo-2-fluorophenoxy)-N-(2,4-difluorophenyl)acetamide
CID 2523027
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676134
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 30401050
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 134016978
2-(2,4-dibromophenoxy)-N-(2,4-difluorophenyl)acetamide
CID 2632796
2-(4-bromophenyl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 2194605
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 8526637
2-(4-amino-3-fluorophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
CID 79129889

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate (CID 29219382) is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate is O=C(COC(=O)CSc1ccc(Br)cc1)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The InChIKey is WGYWHYLEBRHJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2NO3S/c17-10-1-4-12(5-2-10)24-9-16(22)23-8-15(21)20-14-6-3-11(18)7-13(14)19/h1-7H,8-9H2,(H,20,21).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate has a molecular weight of 416.24 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate is sourced from PubChem (CID 29219382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).