(3,5-dimethylphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: (3,5-dimethylphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: (3,5-dimethylphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid (3,5-dimethylphenyl)methyl ester IUPAC Name: (3,5-dimethylphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid (3,5-dimethylbenzyl) ester Formula: C22H27NO4S MolecularWeight: 401.51908

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27NO4S/c1-17-12-18(2)14-19(13-17)16-27-22(24)20-8-7-9-21(15-20)28(25,26)23-10-5-3-4-6-11-23/h7-9,12-15H,3-6,10-11,16H2,1-2H3