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

Systemtic Name: [2-[(3,4-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(3,4-dimethylanilino)-2-oxo-ethyl] 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [2-(3,4-dimethylanilino)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dimethylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [2-(3,4-dimethylanilino)-2-keto-ethyl] ester Formula: C23H28N2O5S MolecularWeight: 444.54382

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H28N2O5S/c1-17-7-10-20(15-18(17)2)24-22(26)16-30-23(27)19-8-11-21(12-9-19)31(28,29)25-13-5-3-4-6-14-25/h7-12,15H,3-6,13-14,16H2,1-2H3,(H,24,26)