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

Systemtic Name: (3,4-dimethylphenyl) 5-(azepan-1-ylsulfonyl)-2-chloranyl-benzoate Openeye Name: (3,4-dimethylphenyl) 5-(azepan-1-ylsulfonyl)-2-chloro-benzoate CAS Name: 5-(1-azepanylsulfonyl)-2-chlorobenzoic acid (3,4-dimethylphenyl) ester IUPAC Name: (3,4-dimethylphenyl) 5-(azepan-1-ylsulfonyl)-2-chlorobenzoate Traditional Name: 5-(azepan-1-ylsulfonyl)-2-chloro-benzoic acid (3,4-dimethylphenyl) ester Formula: C21H24ClNO4S MolecularWeight: 421.93756

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24ClNO4S/c1-15-7-8-17(13-16(15)2)27-21(24)19-14-18(9-10-20(19)22)28(25,26)23-11-5-3-4-6-12-23/h7-10,13-14H,3-6,11-12H2,1-2H3