(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
Basic information
- CAS
956144-98-2- Standard SMILES
C[C@@H](C(=O)Nc1ccc(SC(F)F)cc1)N1C(=O)C2CCCCC2C1=O- InChIKey
MDVCMNZZNKSUHU-FNBIGBAISA-N- Molecular formula
- C18H20F2N2O3S
- Average molar mass
- 382.4 g/mol
- Monoisotopic mass
- 382.11627
Names & identifiers
- Preferred name
- (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
- IUPAC
- (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
Names & synonyms
MLS002245471CHEMBL1734067DTXSID701326743HMS3095N22AKOS034828796(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide956144-98-2SMR001309123Z90124502(2S)-N-{4-[(Difluoromethyl)sulfanyl]phenyl}-2-(1,3-dioxooctahydro-2H-isoindol-2-yl)propanamide
Database identifiers
- CAS
956144-98-2- PubChem CID
- 16248334
- DTXSID
DTXSID701326743- ChEMBL
CHEMBL1734067
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 91.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 543
Experimental & physicochemical properties
Solubility52.5 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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