4-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-4-ium-1-yl]-3-nitro-N-propan-2-yl-benzenesulfonamide

Systemtic Name: 4-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-4-ium-1-yl]-3-nitro-N-propan-2-yl-benzenesulfonamide Openeye Name: 4-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-4-ium-1-yl]-N-isopropyl-3-nitro-benzenesulfonamide CAS Name: 4-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-1-piperazin-4-iumyl]-3-nitro-N-propan-2-ylbenzenesulfonamide IUPAC Name: 4-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-4-ium-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide Traditional Name: 4-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-4-ium-1-yl]-N-isopropyl-3-nitro-benzenesulfonamide Formula: C22H28N5O4S2+ MolecularWeight: 490.61882

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NS(=O)(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)C(C)C3=NC4=CC=CC=C4S3)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C1=NC2=CC=CC=C2S1)[NH+]3CCN(CC3)C4=C(C=C(C=C4)S(=O)(=O)NC(C)C)[N+](=O)[O-]

InChI

InChI=1S/C22H27N5O4S2/c1-15(2)24-33(30,31)17-8-9-19(20(14-17)27(28)29)26-12-10-25(11-13-26)16(3)22-23-18-6-4-5-7-21(18)32-22/h4-9,14-16,24H,10-13H2,1-3H3/p+1/t16-/m1/s1