Etisulergine
Basic information
- CAS
64795-23-9- Standard SMILES
CCN(CC)S(=O)(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1- InChIKey
YHEIHLVIKSTGJE-YXJHDRRASA-N- Molecular formula
- C19H28N4O2S
- Average molar mass
- 376.5 g/mol
- Monoisotopic mass
- 376.19329732
Overview
Etisulergine is a small molecule drug. Etisulergine has a monoisotopic molecular weight of 376.19 Da.
Names & identifiers
- Preferred name
- Etisulergine
- IUPAC
- (6aR,9S,10aR)-9-(diethylsulfamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
- English name
- Etisulergine
- Molecular formula
- C19H28N4O2S
- Molecular weight
- 376.52
Names & synonyms
EtisulergineEtisulergina64795-23-9Etisulerginum28N73Q6O7YDTXSID101024323N,N-Diethyl-N'-(6-methylergolin-8alpha-yl)sulfamideRefChem:139260DTXCID501508551CQ-32084Etisulergine [INN](6aR,9S,10aR)-9-(diethylsulfamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
Show more names
N,N-Diethyl-N'-(6-methylergolin-8α-yl)sulfamideSulfamide, N,N-diethyl-N'-[(8α)-6-methylergolin-8-yl]-
Etisulerginum [INN-Latin]Etisulergina [INN-Spanish]UNII-28N73Q6O7YCQ 32-084CHEMBL38992SCHEMBL219311orb2813833BDBM50225361
Database identifiers
- CAS
64795-23-9- PubChem CID
- 68847
- DTXSID
DTXSID101024323- ChEMBL
CHEMBL38992- UNII
- 28N73Q6O7Y
- Nikkaji
- J32.875H
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 76.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 603
Physicochemical properties
- Boiling point
- 561.588 · 561.588±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.312 · 1.312±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.461 · 11.461±0.20(predicted)
- FDA UNII
- 28 N73Q6O7Y · 28N73Q6O7Y
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Related reactions
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Compound notes
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