[2-[(2,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate

Systemtic Name: [2-[(2,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: [2-(2,5-dimethylanilino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid [2-(2,5-dimethylanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid [2-(2,5-dimethylanilino)-2-keto-ethyl] ester Formula: C23H27ClN2O5S MolecularWeight: 478.98888

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H27ClN2O5S/c1-16-7-8-17(2)20(13-16)25-22(27)15-31-23(28)18-9-10-19(24)21(14-18)32(29,30)26-11-5-3-4-6-12-26/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,25,27)