N-[[(3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-1-ium-3-yl]methyl]-1-phenyl-methanesulfonamide

Systemtic Name: N-[[(3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-1-ium-3-yl]methyl]-1-phenyl-methanesulfonamide Openeye Name: N-[[(3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-1-ium-3-yl]methyl]-1-phenyl-methanesulfonamide CAS Name: N-[[(3S)-1-(1,3-benzothiazol-2-ylmethyl)-3-piperidin-1-iumyl]methyl]-1-phenylmethanesulfonamide IUPAC Name: N-[[(3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-1-ium-3-yl]methyl]-1-phenylmethanesulfonamide Traditional Name: N-[[(3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-1-ium-3-yl]methyl]-1-phenyl-methanesulfonamide Formula: C21H26N3O2S2+ MolecularWeight: 416.58004

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)CC2=NC3=CC=CC=C3S2)CNS(=O)(=O)CC4=CC=CC=C4

Isomeric SMILES

C1C[C@@H](C[NH+](C1)CC2=NC3=CC=CC=C3S2)CNS(=O)(=O)CC4=CC=CC=C4

InChI

InChI=1S/C21H25N3O2S2/c25-28(26,16-17-7-2-1-3-8-17)22-13-18-9-6-12-24(14-18)15-21-23-19-10-4-5-11-20(19)27-21/h1-5,7-8,10-11,18,22H,6,9,12-16H2/p+1/t18-/m1/s1