2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2,3,4-trifluorophenyl)acetamide
Basic information
- CAS
454198-45-9- Standard SMILES
O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(F)c(F)c1F- InChIKey
ZYPKHLRWFVFAGA-UHFFFAOYSA-N- Molecular formula
- C18H11F3N2O3S
- Average molar mass
- 392.4 g/mol
- Monoisotopic mass
- 392.04424788
Names & identifiers
- Preferred name
- 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2,3,4-trifluorophenyl)acetamide
- IUPAC
- 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2,3,4-trifluorophenyl)acetamide
Names & synonyms
Oprea1_268428MLS002252509CHEMBL1732385DTXSID501327145HMS3086M10AKOS0170030442-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2,3,4-trifluorophenyl)acetamide454198-45-9SMR001314852Z185099012-(1,1-Dioxo-1lambda~6~-naphtho[1,8-cd][1,2]thiazol-2(1H)-yl)-N-(2,3,4-trifluorophenyl)acetamide
Database identifiers
- CAS
454198-45-9- PubChem CID
- 2444482
- DTXSID
DTXSID501327145- ChEMBL
CHEMBL1732385
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 74.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 686
Experimental & physicochemical properties
Solubility2.9 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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