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

Systemtic Name: [2-[1-(1-adamantyl)ethylamino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate Openeye Name: [2-[1-(1-adamantyl)ethylamino]-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-methoxybenzoic acid [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoic acid [2-[1-(1-adamantyl)ethylamino]-2-keto-ethyl] ester Formula: C28H40N2O6S MolecularWeight: 532.692

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Descriptors Computed from Structure

Canonical SMILES:

CC(C12CC3CC(C1)CC(C3)C2)NC(=O)COC(=O)C4=CC(=C(C=C4)OC)S(=O)(=O)N5CCCCCC5

Isomeric SMILES

CC(C12CC3CC(C1)CC(C3)C2)NC(=O)COC(=O)C4=CC(=C(C=C4)OC)S(=O)(=O)N5CCCCCC5

InChI

InChI=1S/C28H40N2O6S/c1-19(28-15-20-11-21(16-28)13-22(12-20)17-28)29-26(31)18-36-27(32)23-7-8-24(35-2)25(14-23)37(33,34)30-9-5-3-4-6-10-30/h7-8,14,19-22H,3-6,9-13,15-18H2,1-2H3,(H,29,31)