[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
Basic information
- CAS
436108-94-0- Standard SMILES
COc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1- InChIKey
OEERFSYSCYLKHY-UHFFFAOYSA-N- Molecular formula
- C22H24N2O9S
- Average molar mass
- 492.5 g/mol
- Monoisotopic mass
- 492.12025152
Names & identifiers
- Preferred name
- [2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
- IUPAC
- [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
Names & synonyms
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoateOprea1_816048MLS002164946CHEMBL1898162DTXSID001332741HMS1746B17HMS3078M24AKOS033657557436108-94-0SMR001247316Z190742052-{[(2H-1,3-Benzodioxol-5-yl)methyl]amino}-2-oxoethyl 4-methoxy-3-(morpholine-4-sulfonyl)benzoate
Database identifiers
- CAS
436108-94-0- PubChem CID
- 4843440
- DTXSID
DTXSID001332741- ChEMBL
CHEMBL1898162
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 9
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 812
Experimental & physicochemical properties
Solubility12.2 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…