6-chloranyl-3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one

Systemtic Name: 6-chloranyl-3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one Openeye Name: 6-chloro-3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one CAS Name: 6-chloro-3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]methyl]-1,3-benzoxazol-2-one IUPAC Name: 6-chloro-3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one Traditional Name: 6-chloro-3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one Formula: C21H23ClN3O6S+ MolecularWeight: 480.94182

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CN4C5=C(C=C(C=C5)Cl)OC4=O)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CN4C5=C(C=C(C=C5)Cl)OC4=O)OC1

InChI

InChI=1S/C21H22ClN3O6S/c22-15-2-4-17-19(12-15)31-21(26)25(17)14-23-6-8-24(9-7-23)32(27,28)16-3-5-18-20(13-16)30-11-1-10-29-18/h2-5,12-13H,1,6-11,14H2/p+1