(2,3,6-trimethylphenyl) 3-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: (2,3,6-trimethylphenyl) 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: (2,3,6-trimethylphenyl) 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid (2,3,6-trimethylphenyl) ester IUPAC Name: (2,3,6-trimethylphenyl) 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid (2,3,6-trimethylphenyl) ester Formula: C22H27NO4S MolecularWeight: 401.51908

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27NO4S/c1-16-11-12-17(2)21(18(16)3)27-22(24)19-9-8-10-20(15-19)28(25,26)23-13-6-4-5-7-14-23/h8-12,15H,4-7,13-14H2,1-3H3