2-methyl-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]benzoic acid

Systemtic Name: 2-methyl-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]benzoic acid Openeye Name: 2-methyl-5-[[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]sulfonyl]benzoic acid CAS Name: 2-methyl-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]benzoic acid IUPAC Name: 2-methyl-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]benzoic acid Traditional Name: 2-methyl-5-[(4-tosyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid Formula: C20H24N2O6S2 MolecularWeight: 452.54436

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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(=C(C=C3)C)C(=O)O

Isomeric SMILES

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

InChI

InChI=1S/C20H24N2O6S2/c1-15-4-7-17(8-5-15)29(25,26)21-10-3-11-22(13-12-21)30(27,28)18-9-6-16(2)19(14-18)20(23)24/h4-9,14H,3,10-13H2,1-2H3,(H,23,24)