3,4-dimethyl-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]benzoic acid

Systemtic Name: 3,4-dimethyl-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]benzoic acid Openeye Name: 3,4-dimethyl-5-[[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]sulfonyl]benzoic acid CAS Name: 3,4-dimethyl-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]benzoic acid IUPAC Name: 3,4-dimethyl-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]benzoic acid Traditional Name: 3,4-dimethyl-5-[(4-tosyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid Formula: C21H26N2O6S2 MolecularWeight: 466.57094

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)C3=CC(=CC(=C3C)C)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)C3=CC(=CC(=C3C)C)C(=O)O

InChI

InChI=1S/C21H26N2O6S2/c1-15-5-7-19(8-6-15)30(26,27)22-9-4-10-23(12-11-22)31(28,29)20-14-18(21(24)25)13-16(2)17(20)3/h5-8,13-14H,4,9-12H2,1-3H3,(H,24,25)