[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3,5-dimethoxybenzoate
Basic information
- CAS
722477-77-2- Standard SMILES
COc1cc(OC)cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1- InChIKey
MQSPQBXAZBPEPS-UHFFFAOYSA-N- Molecular formula
- C23H27N3O7S
- Average molar mass
- 489.5 g/mol
- Monoisotopic mass
- 489.15697138
Names & identifiers
- Preferred name
- [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3,5-dimethoxybenzoate
- IUPAC
- [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3,5-dimethoxybenzoate
Names & synonyms
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3,5-dimethoxybenzoateMLS002246603CHEMBL1732182DTXSID001325370HMS3093P08AKOS001048702722477-77-2SMR001310211Z184138232-Oxo-2-{3-[(3,4,5,6-tetrahydro-2H-azepin-7-yl)sulfamoyl]anilino}ethyl 3,5-dimethoxybenzoate
Database identifiers
- CAS
722477-77-2- PubChem CID
- 4465348
- DTXSID
DTXSID001325370- ChEMBL
CHEMBL1732182
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 141 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 815
Experimental & physicochemical properties
Solubility33.3 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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