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

Systemtic Name: [2-[(3-methylphenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: [2-(3-methylanilino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid [2-(3-methylanilino)-2-oxoethyl] ester IUPAC Name: [2-(3-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid [2-keto-2-(m-toluidino)ethyl] ester Formula: C22H25ClN2O5S MolecularWeight: 464.9623

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25ClN2O5S/c1-16-7-6-8-18(13-16)24-21(26)15-30-22(27)17-9-10-19(23)20(14-17)31(28,29)25-11-4-2-3-5-12-25/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,24,26)