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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC(=C(C=C3)[N+](=O)[O-])NC(C)C45CC6CC(C4)CC(C6)C5

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC(=C(C=C3)[N+](=O)[O-])NC(C)C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C29H38N4O4S/c1-20-3-6-26(7-4-20)38(36,37)32-11-9-31(10-12-32)25-5-8-28(33(34)35)27(16-25)30-21(2)29-17-22-13-23(18-29)15-24(14-22)19-29/h3-8,16,21-24,30H,9-15,17-19H2,1-2H3