Basic information
- Standard SMILES
COc1ccc(CN(CC(=O)O)S(=O)(=O)c2ccc(OCCCCF)cc2)cc1- InChIKey
WXFLHLYQTNNORK-UHFFFAOYSA-N- Molecular formula
- C20H24FNO6S
- Average molar mass
- 425.5 g/mol
- Monoisotopic mass
- 425.13083682
Names & identifiers
- Preferred name
- {[4-(4-Fluoro-butoxy)benzenesulfonyl](4-methoxy-benzyl)-amino}-acetic acid
- IUPAC
- 2-[[4-(4-fluorobutoxy)phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]acetic acid
Names & synonyms
SCHEMBL2513848WXFLHLYQTNNORK-UHFFFAOYSA-N{[4-(4-fluoro-butoxy)benzenesulfonyl](4-methoxy-benzyl)-amino}-acetic acid{[4-(4-fluorobutoxy)-benzenesulfonyl](4-methoxy-benzyl)-amino}-acetic acid([4-(4-fluoro-butoxy)-benzenesulfonyl]-(4-methoxy-benzyl)-amino)-acetic acid([4-(4-fluorobutoxy)-benzenesulfonyl]-(4-methoxy-benzyl)-amino)-acetic acid
Database identifiers
- PubChem CID
- 21884797
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 12
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 580
Related reactions
5 records
Compound notes
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