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

Systemtic Name: [2-[(3-methylphenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate Openeye Name: [2-(3-methylanilino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-methoxybenzoic acid [2-(3-methylanilino)-2-oxoethyl] ester IUPAC Name: [2-(3-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoic acid [2-keto-2-(m-toluidino)ethyl] ester Formula: C23H28N2O6S MolecularWeight: 460.54322

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)OC)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=CC(=CC=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)OC)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C23H28N2O6S/c1-17-8-7-9-19(14-17)24-22(26)16-31-23(27)18-10-11-20(30-2)21(15-18)32(28,29)25-12-5-3-4-6-13-25/h7-11,14-15H,3-6,12-13,16H2,1-2H3,(H,24,26)