Basic information
- Standard SMILES
CCCCc1ccc(C#Cc2ccc(CN(Cc3ccc(OCC(=O)OC)cc3)S(=O)(=O)c3cccs3)cc2)cc1- InChIKey
IERBFKSAWCSNPC-UHFFFAOYSA-N- Molecular formula
- C33H33NO5S2
- Average molar mass
- 587.8 g/mol
Names & identifiers
- Preferred name
- Methyl (4-{[{4-[(4-butylphenyl)ethynyl]benzyl}(2-thienylsulfonyl)-amino]methyl}phenoxy)acetate
- IUPAC
- methyl 2-[4-[[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]phenoxy]acetate
Names & synonyms
SCHEMBL12626737IERBFKSAWCSNPC-UHFFFAOYSA-Nmethyl (4-{[{4-[(4-butylphenyl)ethynyl]benzyl}(2-thienylsulfonyl)-amino]methyl}phenoxy)acetatemethyl (4-{[{4-[(4-butylphenyl)ethynyl]benzyl}(2-thienylsulfonyl)amino]-methyl}phenoxy)acetate
Database identifiers
- PubChem CID
- 11699885
Properties
Computed structural properties
- XLogP
- 7.9
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 15
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 959
Related reactions
4 records
Compound notes
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