3-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepine
Basic information
- CAS
80311-71-3- Standard SMILES
O=S(=O)(c1ccccc1)C1CC=C(c2ccccc2)CNC1- InChIKey
KHHDTYHXDGUHRH-UHFFFAOYSA-N- Molecular formula
- C18H19NO2S
- Average molar mass
- 313.4 g/mol
- Monoisotopic mass
- 313.11365002
Names & identifiers
- Preferred name
- 3-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepine
- IUPAC
- 3-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepine
Names & synonyms
80311-71-3NSC3555073-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepineDTXSID40320173NSC-355507
Database identifiers
- CAS
80311-71-3- PubChem CID
- 337500
- DTXSID
DTXSID40320173
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 54.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 480
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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