[4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate

Systemtic Name: [4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate Openeye Name: [4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [4-[[3-(3,5-dimethyl-1-pyrazolyl)propylamino]-oxomethyl]phenyl] ester IUPAC Name: [4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] ester Formula: C21H22N4O6S MolecularWeight: 458.48758

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NN1CCCNC(=O)C2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=NN1CCCNC(=O)C2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-])C

InChI

InChI=1S/C21H22N4O6S/c1-15-13-16(2)24(23-15)12-4-11-22-21(26)17-7-9-19(10-8-17)31-32(29,30)20-6-3-5-18(14-20)25(27)28/h3,5-10,13-14H,4,11-12H2,1-2H3,(H,22,26)