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

Systemtic Name: 4-methoxy-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]benzoic acid Openeye Name: 4-methoxy-3-[[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]sulfonyl]benzoic acid CAS Name: 4-methoxy-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]benzoic acid IUPAC Name: 4-methoxy-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]benzoic acid Traditional Name: 4-methoxy-3-[(4-tosyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid Formula: C20H24N2O7S2 MolecularWeight: 468.54376

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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)OC

Isomeric SMILES

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

InChI

InChI=1S/C20H24N2O7S2/c1-15-4-7-17(8-5-15)30(25,26)21-10-3-11-22(13-12-21)31(27,28)19-14-16(20(23)24)6-9-18(19)29-2/h4-9,14H,3,10-13H2,1-2H3,(H,23,24)