Basic information
- CAS
67658-58-6- Standard SMILES
CN1C[C@H](CNS(=O)(=O)N2CCCCC2)C=C2c3cccc4c3c(cn4C)C[C@H]21- InChIKey
IHJNYQIXRDWWAK-HRAATJIYSA-N- Molecular formula
- C22H30N4O2S
- Average molar mass
- 414.6 g/mol
- Monoisotopic mass
- 414.20894739
Names & identifiers
- Preferred name
- N-[(1,6-Dimethyl-9,10-didehydroergolin-8-yl)methyl]piperidine-1-sulfonamide
- IUPAC
- N-[[(6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]methyl]piperidine-1-sulfonamide
Names & synonyms
DTXSID40987023N-[(1,6-Dimethyl-9,10-didehydroergolin-8-yl)methyl]piperidine-1-sulfonamideN-[(1,6-Dimethyl-9,10-didehydroergolin-8beta-yl)methyl]piperidine-1-sulfonamide
Database identifiers
- CAS
67658-58-6- PubChem CID
- 3051689
- DTXSID
DTXSID40987023
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 66 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 742
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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