N-methyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-(thiophen-3-ylmethyl)ethanamide

Systemtic Name: N-methyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-(thiophen-3-ylmethyl)ethanamide Openeye Name: N-methyl-2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]-N-(3-thienylmethyl)acetamide CAS Name: N-methyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-(3-thiophenylmethyl)acetamide IUPAC Name: N-methyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-(thiophen-3-ylmethyl)acetamide Traditional Name: N-methyl-N-(3-thenyl)-2-(4-tosyl-1,4-diazepan-1-ium-1-yl)acetamide Formula: C20H28N3O3S2+ MolecularWeight: 422.58462

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)N(C)CC3=CSC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)N(C)CC3=CSC=C3

InChI

InChI=1S/C20H27N3O3S2/c1-17-4-6-19(7-5-17)28(25,26)23-10-3-9-22(11-12-23)15-20(24)21(2)14-18-8-13-27-16-18/h4-8,13,16H,3,9-12,14-15H2,1-2H3/p+1