[1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 4-[(2-methyl-5-nitro-phenyl)sulfonylamino]benzoate

Systemtic Name: [1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 4-[(2-methyl-5-nitro-phenyl)sulfonylamino]benzoate Openeye Name: [2-(1-adamantylamino)-1-methyl-2-oxo-ethyl] 4-[(2-methyl-5-nitro-phenyl)sulfonylamino]benzoate CAS Name: 4-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoic acid [1-(1-adamantylamino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(1-adamantylamino)-1-oxopropan-2-yl] 4-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate Traditional Name: 4-[(2-methyl-5-nitro-phenyl)sulfonylamino]benzoic acid [2-(1-adamantylamino)-2-keto-1-methyl-ethyl] ester Formula: C27H31N3O7S MolecularWeight: 541.61594

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)NC2=CC=C(C=C2)C(=O)OC(C)C(=O)NC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)NC2=CC=C(C=C2)C(=O)OC(C)C(=O)NC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C27H31N3O7S/c1-16-3-8-23(30(33)34)12-24(16)38(35,36)29-22-6-4-21(5-7-22)26(32)37-17(2)25(31)28-27-13-18-9-19(14-27)11-20(10-18)15-27/h3-8,12,17-20,29H,9-11,13-15H2,1-2H3,(H,28,31)