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

Systemtic Name: [2-(2,5-dimethylphenyl)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: [2-(2,5-dimethylphenyl)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid [2-(2,5-dimethylphenyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid [2-(2,5-dimethylphenyl)-2-keto-ethyl] ester Formula: C23H26ClNO5S MolecularWeight: 463.97424

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H26ClNO5S/c1-16-7-8-17(2)19(13-16)21(26)15-30-23(27)18-9-10-20(24)22(14-18)31(28,29)25-11-5-3-4-6-12-25/h7-10,13-14H,3-6,11-12,15H2,1-2H3