4-methyl-1-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperidine-4-carboxylic acid

Systemtic Name: 4-methyl-1-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperidine-4-carboxylic acid Openeye Name: 4-methyl-1-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperidine-4-carboxylic acid CAS Name: 4-methyl-1-[4-[[[3-nitro-4-[2-(phenylthio)ethylamino]phenyl]sulfonylamino]-oxomethyl]phenyl]-4-piperidinecarboxylic acid IUPAC Name: 4-methyl-1-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperidine-4-carboxylic acid Traditional Name: 4-methyl-1-[4-[[3-nitro-4-[2-(phenylthio)ethylamino]phenyl]sulfonylcarbamoyl]phenyl]isonipecotic acid Formula: C28H30N4O7S2 MolecularWeight: 598.6904

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CCN(CC1)C2=CC=C(C=C2)C(=O)NS(=O)(=O)C3=CC(=C(C=C3)NCCSC4=CC=CC=C4)[N+](=O)[O-])C(=O)O

Isomeric SMILES

CC1(CCN(CC1)C2=CC=C(C=C2)C(=O)NS(=O)(=O)C3=CC(=C(C=C3)NCCSC4=CC=CC=C4)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C28H30N4O7S2/c1-28(27(34)35)13-16-31(17-14-28)21-9-7-20(8-10-21)26(33)30-41(38,39)23-11-12-24(25(19-23)32(36)37)29-15-18-40-22-5-3-2-4-6-22/h2-12,19,29H,13-18H2,1H3,(H,30,33)(H,34,35)