2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylbenzoate

C16H11F3NO3S- — CID 4575825

IUPAC2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylbenzoate
SMILESO=C(CSc1ccccc1C(=O)[O-])Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12F3NO3S/c17-16(18,19)10-5-7-11(8-6-10)20-14(21)9-24-13-4-2-1-3-12(13)15(22)23/h1-8H,9H2,(H,20,21)(H,22,23)/p-1
InChIKeyLQWONBVHEQNPTB-UHFFFAOYSA-M
MW354.33 g/mol
LogP2.80
Rot. Bonds5

About 2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylbenzoate

2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylbenzoate (PubChem CID 4575825) has the molecular formula C16H11F3NO3S- and a molecular weight of 354.33 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylbenzoate.

Molecular Properties

Compound Name2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylbenzoate
PubChem CID4575825
Molecular FormulaC16H11F3NO3S-
Molecular Weight354.33 g/mol
Exact Mass354.04
IUPAC Name2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylbenzoate
SMILESO=C(CSc1ccccc1C(=O)[O-])Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12F3NO3S/c17-16(18,19)10-5-7-11(8-6-10)20-14(21)9-24-13-4-2-1-3-12(13)15(22)23/h1-8H,9H2,(H,20,21)(H,22,23)/p-1
InChIKeyLQWONBVHEQNPTB-UHFFFAOYSA-M
XLogP2.80
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylbenzoate 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-(4-chloroanilino)-2-oxoethyl]sulfanylbenzoate
CID 7301278
2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 4526009
2-benzhydrylsulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7961955
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 16552997
2-(2-acetylphenyl)sulfanyl-N-(4-chlorophenyl)acetamide
CID 100753352
2-[(1S)-2-oxo-1-phenyl-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylacetate
CID 6987287
2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 5298939
2-hydroxy-1-N,3-N-bis[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 155920070
2-(6-pyridin-2-ylpyridazin-3-yl)sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 20900482
2-(benzhydrylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 2451774
N-(4-acetamidophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 7484943
2-fluoro-N-[[4-methyl-5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 17019494

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylbenzoate?
The IUPAC name of 2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylbenzoate (CID 4575825) is 2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylbenzoate.
What is the SMILES notation for 2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylbenzoate?
The canonical SMILES for 2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylbenzoate is O=C(CSc1ccccc1C(=O)[O-])Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylbenzoate?
The InChIKey is LQWONBVHEQNPTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12F3NO3S/c17-16(18,19)10-5-7-11(8-6-10)20-14(21)9-24-13-4-2-1-3-12(13)15(22)23/h1-8H,9H2,(H,20,21)(H,22,23)/p-1.
What are the key properties of 2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylbenzoate?
2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylbenzoate has a molecular weight of 354.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylbenzoate is sourced from PubChem (CID 4575825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).