Basic information
- Standard SMILES
O=S(=O)(NC12CCC(c3nnc4cnc5[nH]ccc5n34)(CC1)CC2)c1cccc(Cl)c1- InChIKey
DVSGLKDSEHKUAI-UHFFFAOYSA-N- Molecular formula
- C21H21ClN6O2S
- Average molar mass
- 456.9 g/mol
- Monoisotopic mass
- 456.1135228
Names & identifiers
- Preferred name
- n-(4-(6h-Pyrrolo[2,3-e][1,2,4]triazolo[4,3-a]pyrazin-1-yl)bicyclo[2.2.2]octan-1-yl)-3-chlorobenzenesulfonamide
- IUPAC
- 3-chloro-N-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]benzenesulfonamide
Names & synonyms
SCHEMBL4352277DVSGLKDSEHKUAI-UHFFFAOYSA-Nn-(4-(6h-pyrrolo[2,3-e][1,2,4]triazolo[4,3-a]pyrazin-1-yl)bicyclo[2.2.2]octan-1-yl)-3-chlorobenzenesulfonamide
Database identifiers
- PubChem CID
- 136199053
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 782
Related reactions
2 records
Compound notes
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