[2-(1-adamantylamino)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-methoxybenzoic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C26H36N2O6S MolecularWeight: 504.63884

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3)S(=O)(=O)N5CCCCCC5

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3)S(=O)(=O)N5CCCCCC5

InChI

InChI=1S/C26H36N2O6S/c1-33-22-7-6-21(13-23(22)35(31,32)28-8-4-2-3-5-9-28)25(30)34-17-24(29)27-26-14-18-10-19(15-26)12-20(11-18)16-26/h6-7,13,18-20H,2-5,8-12,14-17H2,1H3,(H,27,29)