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

Systemtic Name: [2-(1-adamantyl)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: [2-(1-adamantyl)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid [2-(1-adamantyl)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid [2-(1-adamantyl)-2-keto-ethyl] ester Formula: C25H32ClNO5S MolecularWeight: 494.04328

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OCC(=O)C34CC5CC(C3)CC(C5)C4)Cl

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OCC(=O)C34CC5CC(C3)CC(C5)C4)Cl

InChI

InChI=1S/C25H32ClNO5S/c26-21-6-5-20(12-22(21)33(30,31)27-7-3-1-2-4-8-27)24(29)32-16-23(28)25-13-17-9-18(14-25)11-19(10-17)15-25/h5-6,12,17-19H,1-4,7-11,13-16H2