[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylacetate

C17H15F2NO3S — CID 2090918

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylacetate
SMILESO=C(COC(=O)Cc1ccccc1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H15F2NO3S/c18-17(19)24-14-8-6-13(7-9-14)20-15(21)11-23-16(22)10-12-4-2-1-3-5-12/h1-9,17H,10-11H2,(H,20,21)
InChIKeyYAELTNYUYXCZBJ-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.73
Rot. Bonds7

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylacetate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylacetate (PubChem CID 2090918) has the molecular formula C17H15F2NO3S and a molecular weight of 351.37 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylacetate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylacetate
PubChem CID2090918
Molecular FormulaC17H15F2NO3S
Molecular Weight351.37 g/mol
Exact Mass351.07
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylacetate
SMILESO=C(COC(=O)Cc1ccccc1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H15F2NO3S/c18-17(19)24-14-8-6-13(7-9-14)20-15(21)11-23-16(22)10-12-4-2-1-3-5-12/h1-9,17H,10-11H2,(H,20,21)
InChIKeyYAELTNYUYXCZBJ-UHFFFAOYSA-N
XLogP3.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-Methylsulfanylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2368139
[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2380295
[2-(3-Fluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2425033
[2-(3-Methylsulfanylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 9110341
(2-Amino-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 2396598
2-(Phenylmethyl)benzoic acid [2-[4-(difluoromethylthio)anilino]-2-oxoethyl] ester
CID 2407431
[2-(Tert-butylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 2412921
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate
CID 2449742
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 3-cyclopentylpropanoate
CID 3382235
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2392760
[2-(4-Fluoroanilino)-2-oxoethyl] 2-phenylacetate
CID 2335247
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 3-phenylpropanoate
CID 2488593

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylacetate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylacetate (CID 2090918) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylacetate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylacetate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylacetate is O=C(COC(=O)Cc1ccccc1)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylacetate?
The InChIKey is YAELTNYUYXCZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO3S/c18-17(19)24-14-8-6-13(7-9-14)20-15(21)11-23-16(22)10-12-4-2-1-3-5-12/h1-9,17H,10-11H2,(H,20,21).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylacetate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylacetate has a molecular weight of 351.37 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylacetate is sourced from PubChem (CID 2090918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).