N-[5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-phenyl]adamantan-2-amine

Systemtic Name: N-[5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-phenyl]adamantan-2-amine Openeye Name: N-[5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-phenyl]adamantan-2-amine CAS Name: N-[5-(4-methylsulfonyl-1-piperazinyl)-2-nitrophenyl]-2-adamantanamine IUPAC Name: N-[5-(4-methylsulfonylpiperazin-1-yl)-2-nitrophenyl]adamantan-2-amine Traditional Name: 2-adamantyl-[5-(4-mesylpiperazino)-2-nitro-phenyl]amine Formula: C21H30N4O4S MolecularWeight: 434.5523

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCN(CC1)C2=CC(=C(C=C2)[N+](=O)[O-])NC3C4CC5CC(C4)CC3C5

Isomeric SMILES

CS(=O)(=O)N1CCN(CC1)C2=CC(=C(C=C2)[N+](=O)[O-])NC3C4CC5CC(C4)CC3C5

InChI

InChI=1S/C21H30N4O4S/c1-30(28,29)24-6-4-23(5-7-24)18-2-3-20(25(26)27)19(13-18)22-21-16-9-14-8-15(11-16)12-17(21)10-14/h2-3,13-17,21-22H,4-12H2,1H3