4-methoxy-N-[[(3S)-1-[(3-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]methyl]benzenesulfonamide

Systemtic Name: 4-methoxy-N-[[(3S)-1-[(3-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]methyl]benzenesulfonamide Openeye Name: 4-methoxy-N-[[(3S)-1-[(3-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]methyl]benzenesulfonamide CAS Name: 4-methoxy-N-[[(3S)-1-[[3-(methylthio)phenyl]methyl]-3-piperidin-1-iumyl]methyl]benzenesulfonamide IUPAC Name: 4-methoxy-N-[[(3S)-1-[(3-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]methyl]benzenesulfonamide Traditional Name: 4-methoxy-N-[[(3S)-1-[3-(methylthio)benzyl]piperidin-1-ium-3-yl]methyl]benzenesulfonamide Formula: C21H29N2O3S2+ MolecularWeight: 421.59656

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)S(=O)(=O)NCC2CCC[NH+](C2)CC3=CC(=CC=C3)SC

Isomeric SMILES

COC1=CC=C(C=C1)S(=O)(=O)NC[C@H]2CCC[NH+](C2)CC3=CC(=CC=C3)SC

InChI

InChI=1S/C21H28N2O3S2/c1-26-19-8-10-21(11-9-19)28(24,25)22-14-18-6-4-12-23(16-18)15-17-5-3-7-20(13-17)27-2/h3,5,7-11,13,18,22H,4,6,12,14-16H2,1-2H3/p+1/t18-/m1/s1