[4-[(3-methylcyclohexyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate

Systemtic Name: [4-[(3-methylcyclohexyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate Openeye Name: [4-[(3-methylcyclohexyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [4-[[(3-methylcyclohexyl)amino]-oxomethyl]phenyl] ester IUPAC Name: [4-[(3-methylcyclohexyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [4-[(3-methylcyclohexyl)carbamoyl]phenyl] ester Formula: C20H22N2O6S MolecularWeight: 418.46348

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC(C1)NC(=O)C2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-]

Isomeric SMILES

CC1CCCC(C1)NC(=O)C2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H22N2O6S/c1-14-4-2-5-16(12-14)21-20(23)15-8-10-18(11-9-15)28-29(26,27)19-7-3-6-17(13-19)22(24)25/h3,6-11,13-14,16H,2,4-5,12H2,1H3,(H,21,23)