4-[(4-methylphenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]benzoic acid

Systemtic Name: 4-[(4-methylphenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]benzoic acid Openeye Name: 4-[(3-nitrophenyl)methyl-(p-tolylsulfonyl)amino]benzoic acid CAS Name: 4-[(4-methylphenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]benzoic acid IUPAC Name: 4-[(4-methylphenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]benzoic acid Traditional Name: 4-[(3-nitrobenzyl)-tosyl-amino]benzoic acid Formula: C21H18N2O6S MolecularWeight: 426.44242

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H18N2O6S/c1-15-5-11-20(12-6-15)30(28,29)22(18-9-7-17(8-10-18)21(24)25)14-16-3-2-4-19(13-16)23(26)27/h2-13H,14H2,1H3,(H,24,25)