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

Systemtic Name: [4-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 3-nitrobenzenesulfonate Openeye Name: [4-[[5-(1-ethylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [4-[oxo-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl] ester IUPAC Name: [4-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [4-[[5-(1-ethylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] ester Formula: C20H20N4O6S2 MolecularWeight: 476.526

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)C1=NN=C(S1)NC(=O)C2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-]

Isomeric SMILES

CCC(CC)C1=NN=C(S1)NC(=O)C2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H20N4O6S2/c1-3-13(4-2)19-22-23-20(31-19)21-18(25)14-8-10-16(11-9-14)30-32(28,29)17-7-5-6-15(12-17)24(26)27/h5-13H,3-4H2,1-2H3,(H,21,23,25)