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

Systemtic Name: [2-[(3-methylsulfanylphenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(3-methylsulfanylanilino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid [2-[3-(methylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid [2-keto-2-[3-(methylthio)anilino]ethyl] ester Formula: C22H26N2O5S2 MolecularWeight: 462.58224

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H26N2O5S2/c1-30-19-10-7-9-18(15-19)23-21(25)16-29-22(26)17-8-6-11-20(14-17)31(27,28)24-12-4-2-3-5-13-24/h6-11,14-15H,2-5,12-13,16H2,1H3,(H,23,25)