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Basic information
- Standard SMILES
CCS(=O)(=O)c1ccc(CNc2c(Cl)ccc3c2CCN(C(=O)C(F)(F)F)CC3)cc1- InChIKey
NZMTXNLFOJMEAE-UHFFFAOYSA-N- Molecular formula
- C21H22ClF3N2O3S
- Average molar mass
- 474.9 g/mol
Names & identifiers
- Preferred name
- 7-chloro-6-(4-ethanesulfonyl-benzylamino)-3-(2,2,2-trifluoroacetyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
- IUPAC
- 1-[7-chloro-6-[(4-ethylsulfonylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
Names & synonyms
7-chloro-6-(4-ethanesulfonyl-benzylamino)-3-(2,2,2-trifluoroacetyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepineSCHEMBL507353
Database identifiers
- PubChem CID
- 86629614
Properties
Computed structural propertiesFilling in
- XLogP
- 4.5
- Topological polar surface area
- 74.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 720
Related reactions
3 records
Compound notes
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