N-[(1R)-1-(1-adamantyl)ethyl]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-aniline

Systemtic Name: N-[(1R)-1-(1-adamantyl)ethyl]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-aniline Openeye Name: N-[(1R)-1-(1-adamantyl)ethyl]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-aniline CAS Name: N-[(1R)-1-(1-adamantyl)ethyl]-5-(4-methylsulfonyl-1-piperazinyl)-2-nitroaniline IUPAC Name: N-[(1R)-1-(1-adamantyl)ethyl]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline Traditional Name: [(1R)-1-(1-adamantyl)ethyl]-[5-(4-mesylpiperazino)-2-nitro-phenyl]amine Formula: C23H34N4O4S MolecularWeight: 462.60546

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)C)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C23H34N4O4S/c1-16(23-13-17-9-18(14-23)11-19(10-17)15-23)24-21-12-20(3-4-22(21)27(28)29)25-5-7-26(8-6-25)32(2,30)31/h3-4,12,16-19,24H,5-11,13-15H2,1-2H3/t16-,17?,18?,19?,23?/m1/s1