[2-oxidanylidene-2-(2-phenylsulfanylethylamino)ethyl] (5S,7R)-3-chloranyladamantane-1-carboxylate

Systemtic Name: [2-oxidanylidene-2-(2-phenylsulfanylethylamino)ethyl] (5S,7R)-3-chloranyladamantane-1-carboxylate Openeye Name: [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate CAS Name: (5S,7R)-3-chloro-1-adamantanecarboxylic acid [2-oxo-2-[2-(phenylthio)ethylamino]ethyl] ester IUPAC Name: [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate Traditional Name: (5S,7R)-3-chloroadamantane-1-carboxylic acid [2-keto-2-[2-(phenylthio)ethylamino]ethyl] ester Formula: C21H26ClNO3S MolecularWeight: 407.95404

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3)Cl)C(=O)OCC(=O)NCCSC4=CC=CC=C4

Isomeric SMILES

C1[C@@H]2CC3(C[C@H]1CC(C2)(C3)Cl)C(=O)OCC(=O)NCCSC4=CC=CC=C4

InChI

InChI=1S/C21H26ClNO3S/c22-21-11-15-8-16(12-21)10-20(9-15,14-21)19(25)26-13-18(24)23-6-7-27-17-4-2-1-3-5-17/h1-5,15-16H,6-14H2,(H,23,24)/t15-,16+,20?,21?