1-[2-[1-(2-methylphenyl)ethylamino]-5-nitro-phenyl]sulfonylpiperidine-4-carboxylic acid

Systemtic Name: 1-[2-[1-(2-methylphenyl)ethylamino]-5-nitro-phenyl]sulfonylpiperidine-4-carboxylic acid Openeye Name: 1-[5-nitro-2-[1-(o-tolyl)ethylamino]phenyl]sulfonylpiperidine-4-carboxylic acid CAS Name: 1-[2-[1-(2-methylphenyl)ethylamino]-5-nitrophenyl]sulfonyl-4-piperidinecarboxylic acid IUPAC Name: 1-[2-[1-(2-methylphenyl)ethylamino]-5-nitrophenyl]sulfonylpiperidine-4-carboxylic acid Traditional Name: 1-[5-nitro-2-[1-(o-tolyl)ethylamino]phenyl]sulfonylisonipecotic acid Formula: C21H25N3O6S MolecularWeight: 447.5047

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C(C)NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)N3CCC(CC3)C(=O)O

Isomeric SMILES

CC1=CC=CC=C1C(C)NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)N3CCC(CC3)C(=O)O

InChI

InChI=1S/C21H25N3O6S/c1-14-5-3-4-6-18(14)15(2)22-19-8-7-17(24(27)28)13-20(19)31(29,30)23-11-9-16(10-12-23)21(25)26/h3-8,13,15-16,22H,9-12H2,1-2H3,(H,25,26)