[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone

Systemtic Name: [5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone Openeye Name: [5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-[4-(3-thienylmethyl)piperazin-4-ium-1-yl]methanone CAS Name: [5-(1-azepanylsulfonyl)-2-methoxyphenyl]-[4-(3-thiophenylmethyl)-1-piperazin-4-iumyl]methanone IUPAC Name: [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone Traditional Name: [5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-[4-(3-thenyl)piperazin-4-ium-1-yl]methanone Formula: C23H32N3O4S2+ MolecularWeight: 478.64788

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)C(=O)N3CC[NH+](CC3)CC4=CSC=C4

Isomeric SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)C(=O)N3CC[NH+](CC3)CC4=CSC=C4

InChI

InChI=1S/C23H31N3O4S2/c1-30-22-7-6-20(32(28,29)26-9-4-2-3-5-10-26)16-21(22)23(27)25-13-11-24(12-14-25)17-19-8-15-31-18-19/h6-8,15-16,18H,2-5,9-14,17H2,1H3/p+1