[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate

C21H15BrF3NO4S — CID 2343094

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc2ccccc2c1Br)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H15BrF3NO4S/c22-20-16-4-2-1-3-13(16)5-10-17(20)31-12-19(28)29-11-18(27)26-14-6-8-15(9-7-14)30-21(23,24)25/h1-10H,11-12H2,(H,26,27)
InChIKeyRJHZFLDQOMKLAT-UHFFFAOYSA-N
MW514.32 g/mol
LogP5.77
Rot. Bonds7

About [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate (PubChem CID 2343094) has the molecular formula C21H15BrF3NO4S and a molecular weight of 514.32 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
PubChem CID2343094
Molecular FormulaC21H15BrF3NO4S
Molecular Weight514.32 g/mol
Exact Mass512.99
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc2ccccc2c1Br)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H15BrF3NO4S/c22-20-16-4-2-1-3-13(16)5-10-17(20)31-12-19(28)29-11-18(27)26-14-6-8-15(9-7-14)30-21(23,24)25/h1-10H,11-12H2,(H,26,27)
InChIKeyRJHZFLDQOMKLAT-UHFFFAOYSA-N
XLogP5.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.32
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(Difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 2410132
[2-[4-(Difluoromethoxy)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352545
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596415
N-[4-(difluoromethoxy)phenyl]-2-naphthalen-2-ylsulfanylacetamide
CID 9405195
[2-[2-(Difluoromethoxy)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 29142457
[2-[4-(Difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 29143082
[1-[2-(Difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 55416868
[2-(2-Methoxyanilino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 2346792
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
CID 2347117
[2-(2-Methoxy-5-nitroanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
CID 2359323
[2-(2-Methoxyanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
CID 2362015
[2-Oxo-2-(4-phenylmethoxyanilino)ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
CID 2381950

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate (CID 2343094) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate is O=C(COC(=O)CSc1ccc2ccccc2c1Br)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
The InChIKey is RJHZFLDQOMKLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF3NO4S/c22-20-16-4-2-1-3-13(16)5-10-17(20)31-12-19(28)29-11-18(27)26-14-6-8-15(9-7-14)30-21(23,24)25/h1-10H,11-12H2,(H,26,27).
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate has a molecular weight of 514.32 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate is sourced from PubChem (CID 2343094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).