[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

C18H15BrF3NO3S — CID 2350075

IUPAC[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15BrF3NO3S/c1-11-8-13(19)4-7-15(11)27-10-17(25)26-9-16(24)23-14-5-2-12(3-6-14)18(20,21)22/h2-8H,9-10H2,1H3,(H,23,24)
InChIKeyPGRFSRUHEIXSEO-UHFFFAOYSA-N
MW462.29 g/mol
LogP5.05
Rot. Bonds6

About [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 2350075) has the molecular formula C18H15BrF3NO3S and a molecular weight of 462.29 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID2350075
Molecular FormulaC18H15BrF3NO3S
Molecular Weight462.29 g/mol
Exact Mass460.99
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15BrF3NO3S/c1-11-8-13(19)4-7-15(11)27-10-17(25)26-9-16(24)23-14-5-2-12(3-6-14)18(20,21)22/h2-8H,9-10H2,1H3,(H,23,24)
InChIKeyPGRFSRUHEIXSEO-UHFFFAOYSA-N
XLogP5.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.29
LogP ≤ 55.05
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-(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
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-[2-Morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2352639
2-(4-bromo-2-methylphenyl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 2463667

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 2350075) is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is Cc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is PGRFSRUHEIXSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3NO3S/c1-11-8-13(19)4-7-15(11)27-10-17(25)26-9-16(24)23-14-5-2-12(3-6-14)18(20,21)22/h2-8H,9-10H2,1H3,(H,23,24).
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 462.29 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 2350075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).