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

Systemtic Name: [4-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 3-nitrobenzenesulfonate Openeye Name: [4-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [4-[[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-oxomethyl]phenyl] ester IUPAC Name: [4-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [4-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] ester Formula: C21H20N4O6S2 MolecularWeight: 488.5367

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)C2=NN=C(S2)NC(=O)C3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-]

Isomeric SMILES

C1CCC(CC1)C2=NN=C(S2)NC(=O)C3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H20N4O6S2/c26-19(22-21-24-23-20(32-21)15-5-2-1-3-6-15)14-9-11-17(12-10-14)31-33(29,30)18-8-4-7-16(13-18)25(27)28/h4,7-13,15H,1-3,5-6H2,(H,22,24,26)