N-(2,2-dimethylpropyl)-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-aniline

Systemtic Name: N-(2,2-dimethylpropyl)-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-aniline Openeye Name: N-(2,2-dimethylpropyl)-2-nitro-5-[4-(p-tolylsulfonyl)piperazin-1-yl]aniline CAS Name: N-(2,2-dimethylpropyl)-5-[4-(4-methylphenyl)sulfonyl-1-piperazinyl]-2-nitroaniline IUPAC Name: N-(2,2-dimethylpropyl)-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline Traditional Name: neopentyl-[2-nitro-5-(4-tosylpiperazino)phenyl]amine Formula: C22H30N4O4S MolecularWeight: 446.563

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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-])NCC(C)(C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC(=C(C=C3)[N+](=O)[O-])NCC(C)(C)C

InChI

InChI=1S/C22H30N4O4S/c1-17-5-8-19(9-6-17)31(29,30)25-13-11-24(12-14-25)18-7-10-21(26(27)28)20(15-18)23-16-22(2,3)4/h5-10,15,23H,11-14,16H2,1-4H3