Basic information
- CAS
956198-19-9- Standard SMILES
C[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCC(=O)Nc1cc(Cl)cc(Cl)c1- InChIKey
PEEZTLNGQJVECO-VIFPVBQESA-N- Molecular formula
- C17H14Cl2N4O5S2
- Average molar mass
- 489.4 g/mol
- Monoisotopic mass
- 487.97826691
Names & identifiers
- Preferred name
- N-(2,1,3-Benzothiadiazol-4-ylsulfonyl)-L-alanine 2-[(3,5-dichlorophenyl)amino]-2-oxoethyl ester
- IUPAC
- [2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
Names & synonyms
DTXSID701116994AKOS008144405956198-19-9N-(2,1,3-Benzothiadiazol-4-ylsulfonyl)-L-alanine 2-[(3,5-dichlorophenyl)amino]-2-oxoethyl esterZ39199992732-(3,5-Dichloroanilino)-2-oxoethyl N-(2,1,3-benzothiadiazole-4-sulfonyl)-L-alaninate
Database identifiers
- CAS
956198-19-9- PubChem CID
- 2470710
- DTXSID
DTXSID701116994
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 164 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 728
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…