(2-Isopropoxy-5-methanesulfonyl-phenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-methanone
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Basic information
- Standard SMILES
CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCc2ccc([N+](=O)[O-])cc2C1- InChIKey
AEMXOZBQFLZBHI-UHFFFAOYSA-N- Molecular formula
- C20H22N2O6S
- Average molar mass
- 418.5 g/mol
- Monoisotopic mass
- 418.1198576
Names & identifiers
- Preferred name
- (2-Isopropoxy-5-methanesulfonyl-phenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-methanone
- IUPAC
- (5-methylsulfonyl-2-propan-2-yloxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
Names & synonyms
SCHEMBL3877500AEMXOZBQFLZBHI-UHFFFAOYSA-N(2-Isopropoxy-5-methanesulfonyl-phenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-methanone
Database identifiers
- PubChem CID
- 57445263
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 713
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Related reactions
2 records
Compound notes
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