[2-(1-adamantylamino)-2-oxidanylidene-ethyl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate CAS Name: 3-[(4-methyl-1-piperazinyl)sulfonyl]benzoic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate Traditional Name: 3-(4-methylpiperazino)sulfonylbenzoic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C24H33N3O5S MolecularWeight: 475.60092

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)OCC(=O)NC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CN1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)OCC(=O)NC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C24H33N3O5S/c1-26-5-7-27(8-6-26)33(30,31)21-4-2-3-20(12-21)23(29)32-16-22(28)25-24-13-17-9-18(14-24)11-19(10-17)15-24/h2-4,12,17-19H,5-11,13-16H2,1H3,(H,25,28)