S-[2-oxo-2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate

C17H14F3NO5S2 — CID 11697747

IUPACS-[2-oxo-2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO5S2/c1-11(22)27-10-16(23)14-4-2-3-5-15(14)21-28(24,25)13-8-6-12(7-9-13)26-17(18,19)20/h2-9,21H,10H2,1H3
InChIKeyZBIZEDHLYGATIR-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.85
Rot. Bonds7

About S-[2-oxo-2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate

S-[2-oxo-2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate (PubChem CID 11697747) has the molecular formula C17H14F3NO5S2 and a molecular weight of 433.43 g/mol. Its IUPAC name is S-[2-oxo-2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate
PubChem CID11697747
Molecular FormulaC17H14F3NO5S2
Molecular Weight433.43 g/mol
Exact Mass433.03
IUPAC NameS-[2-oxo-2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO5S2/c1-11(22)27-10-16(23)14-4-2-3-5-15(14)21-28(24,25)13-8-6-12(7-9-13)26-17(18,19)20/h2-9,21H,10H2,1H3
InChIKeyZBIZEDHLYGATIR-UHFFFAOYSA-N
XLogP3.85
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-oxo-2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate 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

N-tert-butyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]benzamide
CID 17154391
N-(2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]benzamide
CID 31324731
N-(2-iodophenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 26952500
4-(trifluoromethoxy)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3813923
4-acetyl-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 2108389
4-[(2-methylphenyl)sulfamoyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26643217
2-(benzenesulfonamido)-4-(trifluoromethoxy)benzoic acid
CID 68866362
S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate
CID 58599354
4-methyl-N-[2-(2,2,2-trifluoroacetyl)-4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 169373254
N-(4-ethylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154312
methyl 2-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423372
4-ethyl-N-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 3503977

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate (CID 11697747) is S-[2-oxo-2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of S-[2-oxo-2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate?
The InChIKey is ZBIZEDHLYGATIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO5S2/c1-11(22)27-10-16(23)14-4-2-3-5-15(14)21-28(24,25)13-8-6-12(7-9-13)26-17(18,19)20/h2-9,21H,10H2,1H3.
What are the key properties of S-[2-oxo-2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate?
S-[2-oxo-2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate has a molecular weight of 433.43 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate is sourced from PubChem (CID 11697747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).