4-[2-[1-(1-adamantyl)ethylamino]-2-oxidanylidene-ethyl]sulfanyl-3-nitro-benzamide

Systemtic Name: 4-[2-[1-(1-adamantyl)ethylamino]-2-oxidanylidene-ethyl]sulfanyl-3-nitro-benzamide Openeye Name: 4-[2-[1-(1-adamantyl)ethylamino]-2-oxo-ethyl]sulfanyl-3-nitro-benzamide CAS Name: 4-[[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]thio]-3-nitrobenzamide IUPAC Name: 4-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide Traditional Name: 4-[[2-[1-(1-adamantyl)ethylamino]-2-keto-ethyl]thio]-3-nitro-benzamide Formula: C21H27N3O4S MolecularWeight: 417.52178

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Descriptors Computed from Structure

Canonical SMILES:

CC(C12CC3CC(C1)CC(C3)C2)NC(=O)CSC4=C(C=C(C=C4)C(=O)N)[N+](=O)[O-]

Isomeric SMILES

CC(C12CC3CC(C1)CC(C3)C2)NC(=O)CSC4=C(C=C(C=C4)C(=O)N)[N+](=O)[O-]

InChI

InChI=1S/C21H27N3O4S/c1-12(21-8-13-4-14(9-21)6-15(5-13)10-21)23-19(25)11-29-18-3-2-16(20(22)26)7-17(18)24(27)28/h2-3,7,12-15H,4-6,8-11H2,1H3,(H2,22,26)(H,23,25)