[2-[1-(1-adamantyl)ethylamino]-2-oxidanylidene-ethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate

Systemtic Name: [2-[1-(1-adamantyl)ethylamino]-2-oxidanylidene-ethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate Openeye Name: [2-[1-(1-adamantyl)ethylamino]-2-oxo-ethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate CAS Name: 3-[(4-phenyl-1-piperazinyl)sulfonyl]benzoic acid [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate Traditional Name: 3-(4-phenylpiperazino)sulfonylbenzoic acid [2-[1-(1-adamantyl)ethylamino]-2-keto-ethyl] ester Formula: C31H39N3O5S MolecularWeight: 565.72346

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Descriptors Computed from Structure

Canonical SMILES:

CC(C12CC3CC(C1)CC(C3)C2)NC(=O)COC(=O)C4=CC(=CC=C4)S(=O)(=O)N5CCN(CC5)C6=CC=CC=C6

Isomeric SMILES

CC(C12CC3CC(C1)CC(C3)C2)NC(=O)COC(=O)C4=CC(=CC=C4)S(=O)(=O)N5CCN(CC5)C6=CC=CC=C6

InChI

InChI=1S/C31H39N3O5S/c1-22(31-18-23-14-24(19-31)16-25(15-23)20-31)32-29(35)21-39-30(36)26-6-5-9-28(17-26)40(37,38)34-12-10-33(11-13-34)27-7-3-2-4-8-27/h2-9,17,22-25H,10-16,18-21H2,1H3,(H,32,35)