[4-[1-adamantylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate

Systemtic Name: [4-[1-adamantylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate Openeye Name: [4-[1-adamantylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [4-[[1-adamantylmethyl(methyl)amino]-oxomethyl]phenyl] ester IUPAC Name: [4-[1-adamantylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [4-[1-adamantylmethyl(methyl)carbamoyl]phenyl] ester Formula: C25H28N2O6S MolecularWeight: 484.56462

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC12CC3CC(C1)CC(C3)C2)C(=O)C4=CC=C(C=C4)OS(=O)(=O)C5=CC=CC(=C5)[N+](=O)[O-]

Isomeric SMILES

CN(CC12CC3CC(C1)CC(C3)C2)C(=O)C4=CC=C(C=C4)OS(=O)(=O)C5=CC=CC(=C5)[N+](=O)[O-]

InChI

InChI=1S/C25H28N2O6S/c1-26(16-25-13-17-9-18(14-25)11-19(10-17)15-25)24(28)20-5-7-22(8-6-20)33-34(31,32)23-4-2-3-21(12-23)27(29)30/h2-8,12,17-19H,9-11,13-16H2,1H3