1-[4-(1-adamantylcarbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanyl-ethanone

Systemtic Name: 1-[4-(1-adamantylcarbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanyl-ethanone Openeye Name: 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanyl-ethanone CAS Name: 1-[4-[1-adamantyl(oxo)methyl]-1-piperazinyl]-2-[(4-nitrophenyl)thio]ethanone IUPAC Name: 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone Traditional Name: 1-[4-(adamantane-1-carbonyl)piperazino]-2-[(4-nitrophenyl)thio]ethanone Formula: C23H29N3O4S MolecularWeight: 443.55906

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C(=O)CSC2=CC=C(C=C2)[N+](=O)[O-])C(=O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

C1CN(CCN1C(=O)CSC2=CC=C(C=C2)[N+](=O)[O-])C(=O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C23H29N3O4S/c27-21(15-31-20-3-1-19(2-4-20)26(29)30)24-5-7-25(8-6-24)22(28)23-12-16-9-17(13-23)11-18(10-16)14-23/h1-4,16-18H,5-15H2