2-[(3-methoxy-4-nitro-phenyl)methyl-(4-methylphenyl)sulfonyl-amino]benzoic acid

Systemtic Name: 2-[(3-methoxy-4-nitro-phenyl)methyl-(4-methylphenyl)sulfonyl-amino]benzoic acid Openeye Name: 2-[(3-methoxy-4-nitro-phenyl)methyl-(p-tolylsulfonyl)amino]benzoic acid CAS Name: 2-[(3-methoxy-4-nitrophenyl)methyl-(4-methylphenyl)sulfonylamino]benzoic acid IUPAC Name: 2-[(3-methoxy-4-nitrophenyl)methyl-(4-methylphenyl)sulfonylamino]benzoic acid Traditional Name: 2-[(3-methoxy-4-nitro-benzyl)-tosyl-amino]benzoic acid Formula: C22H20N2O7S MolecularWeight: 456.4684

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC(=C(C=C2)[N+](=O)[O-])OC)C3=CC=CC=C3C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC(=C(C=C2)[N+](=O)[O-])OC)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C22H20N2O7S/c1-15-7-10-17(11-8-15)32(29,30)23(19-6-4-3-5-18(19)22(25)26)14-16-9-12-20(24(27)28)21(13-16)31-2/h3-13H,14H2,1-2H3,(H,25,26)