(2,5-dimethylphenyl)methyl 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate

Systemtic Name: (2,5-dimethylphenyl)methyl 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: (2,5-dimethylphenyl)methyl 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid (2,5-dimethylphenyl)methyl ester IUPAC Name: (2,5-dimethylphenyl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid (2,5-dimethylbenzyl) ester Formula: C22H26ClNO4S MolecularWeight: 435.96414

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H26ClNO4S/c1-16-7-8-17(2)19(13-16)15-28-22(25)18-9-10-20(23)21(14-18)29(26,27)24-11-5-3-4-6-12-24/h7-10,13-14H,3-6,11-12,15H2,1-2H3