N-(2,2-dimethylpropyl)-2-nitro-5-[4-(phenylsulfonyl)piperazin-1-yl]aniline

Systemtic Name: N-(2,2-dimethylpropyl)-2-nitro-5-[4-(phenylsulfonyl)piperazin-1-yl]aniline Openeye Name: 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,2-dimethylpropyl)-2-nitro-aniline CAS Name: 5-[4-(benzenesulfonyl)-1-piperazinyl]-N-(2,2-dimethylpropyl)-2-nitroaniline IUPAC Name: 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,2-dimethylpropyl)-2-nitroaniline Traditional Name: [5-(4-besylpiperazino)-2-nitro-phenyl]-neopentyl-amine Formula: C21H28N4O4S MolecularWeight: 432.53642

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)CNC1=C(C=CC(=C1)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)CNC1=C(C=CC(=C1)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H28N4O4S/c1-21(2,3)16-22-19-15-17(9-10-20(19)25(26)27)23-11-13-24(14-12-23)30(28,29)18-7-5-4-6-8-18/h4-10,15,22H,11-14,16H2,1-3H3