Basic information
- CAS
67658-61-1- Standard SMILES
CN1C[C@H](CNS(=O)(=O)N2CCCCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21- InChIKey
DUCNRRSGMWRTJH-HRAATJIYSA-N- Molecular formula
- C22H30N4O2S
- Average molar mass
- 414.6 g/mol
- Monoisotopic mass
- 414.20894739
Names & identifiers
- Preferred name
- 1H-Azepine-1-sulfonamide, hexahydro-N-(((8-beta)-9,10-didehydro-6-methylergolin-8-yl)methyl)-
- IUPAC
- N-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]azepane-1-sulfonamide
Names & synonyms
1H-Azepine-1-sulfonamide, hexahydro-N-(((8-beta)-9,10-didehydro-6-methylergolin-8-yl)methyl)-1-(1H-Hexahydroazepine)-3-(6-methyl-8-beta-didehydroergolenylmethyl)sulfonamide67658-61-1DTXSID40217973Hexahydro-N-(((8-beta)-9,10-didehydro-6-methylergolin-8-yl)methyl)-1H-azepine-1-sulfonamideRefChem:237377DTXCID90140464N-[(6-Methyl-9,10-didehydroergolin-8beta-yl)methyl]azepane-1-sulfonamide
Database identifiers
- CAS
67658-61-1- PubChem CID
- 3051691
- DTXSID
DTXSID40217973
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 76.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 726
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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