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Basic information
- Standard SMILES
CCOC(=O)CC1CC(=O)NCCN1S(=O)(=O)c1ccc(C)cc1- InChIKey
BIMMSXLGFLFACO-UHFFFAOYSA-N- Molecular formula
- C16H22N2O5S
- Average molar mass
- 354.4 g/mol
Names & identifiers
- Preferred name
- Ethyl 2-(7-oxo-4-tosyl-1,4-diazepan-5-yl)acetate
- IUPAC
- ethyl 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-5-yl]acetate
Names & synonyms
SCHEMBL4530216BIMMSXLGFLFACO-UHFFFAOYSA-NEthyl 2-(7-oxo-4-tosyl-1,4-diazepan-5-yl)acetate
Database identifiers
- PubChem CID
- 69080390
Properties
Computed structural propertiesFilling in
- XLogP
- 0.7
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 549
Related reactions
2 records
Compound notes
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