Basic information
- CAS
100243-25-2- Standard SMILES
COc1ccc(S(N)(=O)=O)cc1C(=O)NN1CCC2CCN1CC2.COc1ccc(S(N)(=O)=O)cc1C(=O)NN1CCC2CCN1CC2.O- InChIKey
LBBUZEPJUANZPK-UHFFFAOYSA-N- Molecular formula
- C30H46N8O9S2
- Average molar mass
- 726.9 g/mol
- Monoisotopic mass
- 726.28291742
Names & identifiers
- Preferred name
- Benzamide, N-(1,2-diazabicyclo(3.2.2)non-2-yl)-2-methoxy-5-sulfamoyl-, hemihydrate
- IUPAC
- bis(N-(1,2-diazabicyclo[3.2.2]nonan-2-yl)-2-methoxy-5-sulfamoylbenzamide);hydrate
Names & synonyms
Benzamide, N-(1,2-diazabicyclo(3.2.2)non-2-yl)-2-methoxy-5-sulfamoyl-, hemihydrate100243-25-2DTXSID50143052N-(1,2-Diazabicyclo(3.2.2)non-2-yl)-2-methoxy-5-sulfamoylbenzamide hemihydrateRefChem:322085DTXCID2065543N-(1,2-Diazabicyclo[3.2.2]nonan-2-yl)-2-methoxy-5-sulfamoylbenzamide--water (2/1)
Database identifiers
- CAS
100243-25-2- PubChem CID
- 57645
- DTXSID
DTXSID50143052
Properties
Computed structural properties
- Topological polar surface area
- 228 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 8
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 556
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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