[2-(4-methylsulfanylphenyl)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [2-(4-methylsulfanylphenyl)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(4-methylsulfanylphenyl)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid [2-[4-(methylthio)phenyl]-2-oxoethyl] ester IUPAC Name: [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid [2-keto-2-[4-(methylthio)phenyl]ethyl] ester Formula: C22H25NO5S2 MolecularWeight: 447.5676

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CSC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C22H25NO5S2/c1-29-19-11-9-17(10-12-19)21(24)16-28-22(25)18-7-6-8-20(15-18)30(26,27)23-13-4-2-3-5-14-23/h6-12,15H,2-5,13-14,16H2,1H3