Basic information
- Standard SMILES
CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)CC1- InChIKey
VQVVXSALLAVZRC-XVNBXDOJSA-N- Molecular formula
- C21H19Cl2N3O4S
- Average molar mass
- 480.4 g/mol
- Monoisotopic mass
- 479.0473327
Names & identifiers
- Preferred name
- (2,4-Dichlorophenyl)[2-nitro-4-(E-((4-acetylpiperazin-1-yl)carbonyl)ethenyl)phenyl]sulfide
- IUPAC
- (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
Names & synonyms
CHEMBL129869VQVVXSALLAVZRC-XVNBXDOJSA-NBDBM50092912(2,4-Dichlorophenyl)[2-nitro-4-(E-((4-acetylpiperazin-1-yl)carbonyl)ethenyl)phenyl]sulfide1-(4-Acetyl-piperazin-1-yl)-3-[4-(2,4-dichloro-phenylsulfanyl)-3-nitro-phenyl]-propenone(2,4-Dichlorophenyl)[2-nitro-4-(E-((4-acetylpiperazin-1-yl)carbonyl) ethenyl)phenyl]sulfide
Database identifiers
- PubChem CID
- 9847995
- ChEMBL
CHEMBL129869- Nikkaji
- J1.433.707E
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 697
Related reactions
4 records
Compound notes
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