Basic information
- Standard SMILES
N#CCc1ccc(Oc2ccc3c(c2)S(=O)(=O)NC2CCCN32)cc1- InChIKey
RKAHDIMPOGALBU-UHFFFAOYSA-N- Molecular formula
- C18H17N3O3S
- Average molar mass
- 355.4 g/mol
Names & identifiers
- Preferred name
- {4-[(5,5-Dioxido-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl}acetonitrile
- IUPAC
- 2-[4-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]acetonitrile
Names & synonyms
SCHEMBL4807945RKAHDIMPOGALBU-UHFFFAOYSA-N{4-[(5,5-Dioxido-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin 7-yl)oxy]phenyl}acetonitrile{4-[(5,5-Dioxido-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl}acetonitrile
Database identifiers
- PubChem CID
- 69199240
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 90.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 630
Related reactions
6 records
Compound notes
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