[1-[4-[(3-Cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]azetidin-3-yl] methanesulfonate
Basic information
- Standard SMILES
CN(CC(CCN1CC(OS(C)(=O)=O)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12- InChIKey
DJWKBFCMJZRSNK-UHFFFAOYSA-N- Molecular formula
- C27H27Cl2N3O4S
- Average molar mass
- 560.5 g/mol
- Monoisotopic mass
- 559.1099329
Names & identifiers
- Preferred name
- [1-[4-[(3-Cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]azetidin-3-yl] methanesulfonate
- IUPAC
- [1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]azetidin-3-yl] methanesulfonate
Names & synonyms
SCHEMBL4408772
Database identifiers
- PubChem CID
- 72390795
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 99.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 945
Related reactions
1 records
Compound notes
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