Basic information
- Standard SMILES
O=C(N[C@@H](Cc1ccc(F)c(Br)c1)C(=O)O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12- InChIKey
AIQHEBMTAVWQHB-SFHVURJKSA-N- Molecular formula
- C22H15BrClFN4O5S2
- Average molar mass
- 613.9 g/mol
Names & identifiers
- Preferred name
- (S)-2-[2-(Benzo[1,2,5]thiadiazole-4-sulfonylamino)-4-chloro-benzoylamino]-3-(3-bromo-4-fluoro-phenyl)-propionic acid
- IUPAC
- (2S)-2-[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chlorobenzoyl]amino]-3-(3-bromo-4-fluorophenyl)propanoic acid
Names & synonyms
CHEMBL565298SCHEMBL3754592AIQHEBMTAVWQHB-SFHVURJKSA-NBDBM50415078(S)-2-[2-(Benzo[1,2,5]thiadiazole-4-sulfonylamino)-4-chloro-benzoylamino]-3-(3-bromo-4-fluoro-phenyl)-propionic acid(S)-2-[2-(Benzo[1,2,5]thiadiazole-4-sulfonylamino)-4-chlorobenzoylamino]-3-(3-bromo-4-fluoro-phenyl)-propionic acid
Database identifiers
- PubChem CID
- 45486935
- ChEMBL
CHEMBL565298
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 175 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 915
Related reactions
2 records
Compound notes
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