N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonyl-benzamide

Systemtic Name: N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonyl-benzamide Openeye Name: 3-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide CAS Name: N-methyl-N-[[4-(methylthio)phenyl]methyl]-3-[[4-(phenylmethyl)-1-piperazin-4-iumyl]sulfonyl]benzamide IUPAC Name: 3-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide Traditional Name: 3-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-N-methyl-N-[4-(methylthio)benzyl]benzamide Formula: C27H32N3O3S2+ MolecularWeight: 510.69128

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC1=CC=C(C=C1)SC)C(=O)C2=CC(=CC=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

CN(CC1=CC=C(C=C1)SC)C(=O)C2=CC(=CC=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C27H31N3O3S2/c1-28(20-23-11-13-25(34-2)14-12-23)27(31)24-9-6-10-26(19-24)35(32,33)30-17-15-29(16-18-30)21-22-7-4-3-5-8-22/h3-14,19H,15-18,20-21H2,1-2H3/p+1