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

Systemtic Name: [2-[(3-methylsulfanylphenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate Openeye Name: [2-(3-methylsulfanylanilino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-methoxybenzoic acid [2-[3-(methylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoic acid [2-keto-2-[3-(methylthio)anilino]ethyl] ester Formula: C23H28N2O6S2 MolecularWeight: 492.60822

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC(=CC=C2)SC)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC(=CC=C2)SC)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C23H28N2O6S2/c1-30-20-11-10-17(14-21(20)33(28,29)25-12-5-3-4-6-13-25)23(27)31-16-22(26)24-18-8-7-9-19(15-18)32-2/h7-11,14-15H,3-6,12-13,16H2,1-2H3,(H,24,26)