Basic information
- Standard SMILES
COc1ccc(C(CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC- InChIKey
JOTYMLKDQAFRFK-MIJJZIGMSA-N- Molecular formula
- C36H40N4O6S2
- Average molar mass
- 688.9 g/mol
- Monoisotopic mass
- 688.23892736
Names & identifiers
- Preferred name
- N-(4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-(4-((R)-1-phenylethyl)piperazin-1-yl)isoindolin-2-yl)butyl)thiophene-2-sulfonamide
- IUPAC
- N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide
Names & synonyms
CHEMBL568316SCHEMBL1474563JOTYMLKDQAFRFK-MIJJZIGMSA-NBDBM50302241N-(4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-(4-((R)-1-phenylethyl)piperazin-1-yl)isoindolin-2-yl)butyl)thiophene-2-sulfonamidethiophene-2-sulfonic acid (4-(3,4-dimethoxy-phenyl)-4-{1,3-dioxo-4-[4-(1R)-(1-phenyl-ethyl)-piperazin-1-yl]-1,3-dihydro-isoindol-2-yl}-butyl)-amidethiophene-2-sulfonic acid(4-(3,4-dimethoxy-phenyl)-4-{1,3-dioxo-4-[4-(1R)-(1-phenyl-ethyl)-piperazin-1-yl]-1,3-dihydro-isoindol-2-yl}-butyl)-amide
Database identifiers
- PubChem CID
- 23627249
- ChEMBL
CHEMBL568316
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 145 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 13
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,190
Related reactions
3 records
Compound notes
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