Basic information
- Standard SMILES
CCCCNC[C@H]1COc2c(Cl)cc(S(C)(=O)=O)cc2O1- InChIKey
PWLZAFAPSSRHLY-JTQLQIEISA-N- Molecular formula
- C14H20ClNO4S
- Average molar mass
- 333.8 g/mol
Names & identifiers
- Preferred name
- N-{[(2S)-5-Chloro-7-(methylsulfonyl)-2,3-dihydro-1,4-benzodioxin-2-YL]methyl}butan-1-amine
- IUPAC
- N-[[(2S)-5-chloro-7-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]butan-1-amine
Names & synonyms
SCHEMBL1020197PWLZAFAPSSRHLY-JTQLQIEISA-NN-{[(2S)-5-CHLORO-7-(METHYLSULFONYL)-2,3-DIHYDRO-1,4-BENZODIOXIN-2-YL]METHYL}BUTAN-1-AMINE
Database identifiers
- PubChem CID
- 44470299
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 73 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 425
Related reactions
1 records
Compound notes
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