[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

C17H14BrF2NO3S — CID 2364697

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C17H14BrF2NO3S/c1-10-6-11(18)2-5-15(10)25-9-17(23)24-8-16(22)21-14-7-12(19)3-4-13(14)20/h2-7H,8-9H2,1H3,(H,21,22)
InChIKeyUADKXKZPRNTYJD-UHFFFAOYSA-N
MW430.27 g/mol
LogP4.31
Rot. Bonds6

About [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 2364697) has the molecular formula C17H14BrF2NO3S and a molecular weight of 430.27 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID2364697
Molecular FormulaC17H14BrF2NO3S
Molecular Weight430.27 g/mol
Exact Mass428.98
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C17H14BrF2NO3S/c1-10-6-11(18)2-5-15(10)25-9-17(23)24-8-16(22)21-14-7-12(19)3-4-13(14)20/h2-7H,8-9H2,1H3,(H,21,22)
InChIKeyUADKXKZPRNTYJD-UHFFFAOYSA-N
XLogP4.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(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-[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-(4-bromo-2-methylphenyl)sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide
CID 7995515
(2S)-3-(4-bromophenyl)sulfanyl-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 1476416
(R)-3-(4-Bromophenylthio)-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 1476417
[2-Oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2350075
[2-[2-Morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2352639
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2390218

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 2364697) is [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is Cc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is UADKXKZPRNTYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2NO3S/c1-10-6-11(18)2-5-15(10)25-9-17(23)24-8-16(22)21-14-7-12(19)3-4-13(14)20/h2-7H,8-9H2,1H3,(H,21,22).
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 430.27 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 2364697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).