[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] 3-nitrobenzenesulfonate

Systemtic Name: [4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] 3-nitrobenzenesulfonate Openeye Name: [4-[(5-isobutyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-oxomethyl]phenyl] ester IUPAC Name: [4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [4-[(5-isobutyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] ester Formula: C19H18N4O6S2 MolecularWeight: 462.49942

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=NN=C(S1)NC(=O)C2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-]

Isomeric SMILES

CC(C)CC1=NN=C(S1)NC(=O)C2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-]

InChI

InChI=1S/C19H18N4O6S2/c1-12(2)10-17-21-22-19(30-17)20-18(24)13-6-8-15(9-7-13)29-31(27,28)16-5-3-4-14(11-16)23(25)26/h3-9,11-12H,10H2,1-2H3,(H,20,22,24)