N-[1-(1-adamantyl)ethyl]-2-nitro-5-[4-(phenylmethyl)sulfonylpiperazin-1-yl]aniline

Systemtic Name: N-[1-(1-adamantyl)ethyl]-2-nitro-5-[4-(phenylmethyl)sulfonylpiperazin-1-yl]aniline Openeye Name: N-[1-(1-adamantyl)ethyl]-5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-aniline CAS Name: N-[1-(1-adamantyl)ethyl]-2-nitro-5-[4-(phenylmethyl)sulfonyl-1-piperazinyl]aniline IUPAC Name: N-[1-(1-adamantyl)ethyl]-5-(4-benzylsulfonylpiperazin-1-yl)-2-nitroaniline Traditional Name: 1-(1-adamantyl)ethyl-[5-(4-benzylsulfonylpiperazino)-2-nitro-phenyl]amine Formula: C29H38N4O4S MolecularWeight: 538.70142

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Descriptors Computed from Structure

Canonical SMILES:

CC(C12CC3CC(C1)CC(C3)C2)NC4=C(C=CC(=C4)N5CCN(CC5)S(=O)(=O)CC6=CC=CC=C6)[N+](=O)[O-]

Isomeric SMILES

CC(C12CC3CC(C1)CC(C3)C2)NC4=C(C=CC(=C4)N5CCN(CC5)S(=O)(=O)CC6=CC=CC=C6)[N+](=O)[O-]

InChI

InChI=1S/C29H38N4O4S/c1-21(29-17-23-13-24(18-29)15-25(14-23)19-29)30-27-16-26(7-8-28(27)33(34)35)31-9-11-32(12-10-31)38(36,37)20-22-5-3-2-4-6-22/h2-8,16,21,23-25,30H,9-15,17-20H2,1H3