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

Systemtic Name: [2-(4-methylsulfanylphenyl)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate Openeye Name: [2-(4-methylsulfanylphenyl)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-methoxybenzoic acid [2-[4-(methylthio)phenyl]-2-oxoethyl] ester IUPAC Name: [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoic acid [2-keto-2-[4-(methylthio)phenyl]ethyl] ester Formula: C23H27NO6S2 MolecularWeight: 477.59358

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)OCC(=O)C2=CC=C(C=C2)SC)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)OCC(=O)C2=CC=C(C=C2)SC)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C23H27NO6S2/c1-29-21-12-9-18(15-22(21)32(27,28)24-13-5-3-4-6-14-24)23(26)30-16-20(25)17-7-10-19(31-2)11-8-17/h7-12,15H,3-6,13-14,16H2,1-2H3