N-[(1S)-1-(1-adamantyl)ethyl]-5-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-2-nitro-aniline

Systemtic Name: N-[(1S)-1-(1-adamantyl)ethyl]-5-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-2-nitro-aniline Openeye Name: N-[(1S)-1-(1-adamantyl)ethyl]-5-(4-morpholinosulfonylpiperazin-1-yl)-2-nitro-aniline CAS Name: N-[(1S)-1-(1-adamantyl)ethyl]-5-[4-(4-morpholinylsulfonyl)-1-piperazinyl]-2-nitroaniline IUPAC Name: N-[(1S)-1-(1-adamantyl)ethyl]-5-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-2-nitroaniline Traditional Name: [(1S)-1-(1-adamantyl)ethyl]-[5-(4-morpholinosulfonylpiperazino)-2-nitro-phenyl]amine Formula: C26H39N5O5S MolecularWeight: 533.68336

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C12CC3CC(C1)CC(C3)C2)NC4=C(C=CC(=C4)N5CCN(CC5)S(=O)(=O)N6CCOCC6)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C12CC3CC(C1)CC(C3)C2)NC4=C(C=CC(=C4)N5CCN(CC5)S(=O)(=O)N6CCOCC6)[N+](=O)[O-]

InChI

InChI=1S/C26H39N5O5S/c1-19(26-16-20-12-21(17-26)14-22(13-20)18-26)27-24-15-23(2-3-25(24)31(32)33)28-4-6-29(7-5-28)37(34,35)30-8-10-36-11-9-30/h2-3,15,19-22,27H,4-14,16-18H2,1H3/t19-,20?,21?,22?,26?/m0/s1