6-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

Systemtic Name: 6-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one Openeye Name: 6-[4-(2-thienylmethyl)piperazin-4-ium-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one CAS Name: 6-[[4-(thiophen-2-ylmethyl)-1-piperazin-4-iumyl]sulfonyl]-4H-1,4-benzoxazin-3-one IUPAC Name: 6-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one Traditional Name: 6-[4-(2-thenyl)piperazin-4-ium-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one Formula: C17H20N3O4S2+ MolecularWeight: 394.4884

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CS2)S(=O)(=O)C3=CC4=C(C=C3)OCC(=O)N4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CS2)S(=O)(=O)C3=CC4=C(C=C3)OCC(=O)N4

InChI

InChI=1S/C17H19N3O4S2/c21-17-12-24-16-4-3-14(10-15(16)18-17)26(22,23)20-7-5-19(6-8-20)11-13-2-1-9-25-13/h1-4,9-10H,5-8,11-12H2,(H,18,21)/p+1