N-(2-Methylsulfanylphenyl)-4-nitro-benzamide
Basic information
- CAS
5922-42-9- Standard SMILES
CSc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1- InChIKey
IZKKOBYVBDQOBT-UHFFFAOYSA-N- Molecular formula
- C14H12N2O3S
- Average molar mass
- 288.32 g/mol
- Monoisotopic mass
- 288.05686342
Names & identifiers
- Preferred name
- N-(2-Methylsulfanylphenyl)-4-nitro-benzamide
- IUPAC
- N-(2-methylsulfanylphenyl)-4-nitrobenzamide
Names & synonyms
5922-42-9N-(2-METHYLSULFANYLPHENYL)-4-NITRO-BENZAMIDEDTXSID00358098RefChem:360952DTXCID30309154N-[2-(methylthio)phenyl]-4-nitrobenzamideN-[2-(methylsulfanyl)phenyl]-4-nitrobenzamideN-(2-methylsulfanylphenyl)-4-nitrobenzamideCBMicro_001527Cambridge id 5922429Oprea1_461608MLS000683303
Show more names
CHEMBL1530176SCHEMBL28348662HMS2718P14SMSF0009610STK988296AKOS001020738CB02923SMR000267650
Database identifiers
- CAS
5922-42-9- PubChem CID
- 877269
- DTXSID
DTXSID00358098- ChEMBL
CHEMBL1530176
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 351
Experimental & physicochemical properties
Solubility15.9 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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