[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl] 3-nitrobenzenesulfonate

Systemtic Name: [4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl] 3-nitrobenzenesulfonate Openeye Name: [4-[2-(diisopropylamino)ethylcarbamoyl]phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [4-[[2-[di(propan-2-yl)amino]ethylamino]-oxomethyl]phenyl] ester IUPAC Name: [4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [4-[2-(diisopropylamino)ethylcarbamoyl]phenyl] ester Formula: C21H27N3O6S MolecularWeight: 449.52058

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N(CCNC(=O)C1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])C(C)C

Isomeric SMILES

CC(C)N(CCNC(=O)C1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])C(C)C

InChI

InChI=1S/C21H27N3O6S/c1-15(2)23(16(3)4)13-12-22-21(25)17-8-10-19(11-9-17)30-31(28,29)20-7-5-6-18(14-20)24(26)27/h5-11,14-16H,12-13H2,1-4H3,(H,22,25)