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

Systemtic Name: 4-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]benzoic acid Openeye Name: 4-methyl-3-[[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]sulfonyl]benzoic acid CAS Name: 4-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]benzoic acid IUPAC Name: 4-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]benzoic acid Traditional Name: 4-methyl-3-[(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=C(C=CC(=C3)C(=O)O)C

Isomeric SMILES

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

InChI

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