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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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