N-[(2S,3R)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxidanyl-1-phenyl-butan-2-yl]-4-nitro-benzenesulfonamide

Systemtic Name: N-[(2S,3R)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxidanyl-1-phenyl-butan-2-yl]-4-nitro-benzenesulfonamide Openeye Name: N-[(1S,2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-benzyl-2-hydroxy-propyl]-4-nitro-benzenesulfonamide CAS Name: N-[(2S,3R)-4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-3-hydroxy-1-phenylbutan-2-yl]-4-nitrobenzenesulfonamide IUPAC Name: N-[(2S,3R)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-4-nitrobenzenesulfonamide Traditional Name: N-[(1S,2R)-1-benzyl-2-hydroxy-3-(4-piperonylpiperazino)propyl]-4-nitro-benzenesulfonamide Formula: C28H32N4O7S MolecularWeight: 568.64128

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)CC(C(CC4=CC=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)[N+](=O)[O-])O

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C[C@H]([C@H](CC4=CC=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)[N+](=O)[O-])O

InChI

InChI=1S/C28H32N4O7S/c33-26(19-31-14-12-30(13-15-31)18-22-6-11-27-28(17-22)39-20-38-27)25(16-21-4-2-1-3-5-21)29-40(36,37)24-9-7-23(8-10-24)32(34)35/h1-11,17,25-26,29,33H,12-16,18-20H2/t25-,26+/m0/s1