[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate

C17H15BrFNO3S — CID 7355385

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
SMILESCc1ccc(NC(=O)COC(=O)CSc2ccccc2F)c(Br)c1
InChIInChI=1S/C17H15BrFNO3S/c1-11-6-7-14(12(18)8-11)20-16(21)9-23-17(22)10-24-15-5-3-2-4-13(15)19/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyXLZIXNAYRFSDTC-UHFFFAOYSA-N
MW412.28 g/mol
LogP4.17
Rot. Bonds6

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate (PubChem CID 7355385) has the molecular formula C17H15BrFNO3S and a molecular weight of 412.28 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
PubChem CID7355385
Molecular FormulaC17H15BrFNO3S
Molecular Weight412.28 g/mol
Exact Mass410.99
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
SMILESCc1ccc(NC(=O)COC(=O)CSc2ccccc2F)c(Br)c1
InChIInChI=1S/C17H15BrFNO3S/c1-11-6-7-14(12(18)8-11)20-16(21)9-23-17(22)10-24-15-5-3-2-4-13(15)19/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyXLZIXNAYRFSDTC-UHFFFAOYSA-N
XLogP4.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 54.17
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-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-[(2-Bromo-4-methylphenyl)amino]-2-oxoethyl thiophen-2-ylacetate
CID 7799310
[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
N-(2-bromo-4,5-dimethylphenyl)-2-[(4-fluorophenyl)sulfanyl]acetamide
CID 1314534
[2-Oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2350075
2-(4-bromophenyl)sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
CID 2561542

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate (CID 7355385) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate is Cc1ccc(NC(=O)COC(=O)CSc2ccccc2F)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The InChIKey is XLZIXNAYRFSDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO3S/c1-11-6-7-14(12(18)8-11)20-16(21)9-23-17(22)10-24-15-5-3-2-4-13(15)19/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate has a molecular weight of 412.28 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 7355385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).