6-chloranyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one

Systemtic Name: 6-chloranyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one Openeye Name: 6-chloro-3-[[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one CAS Name: 6-chloro-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one IUPAC Name: 6-chloro-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one Traditional Name: 6-chloro-3-[(4-tosyl-1,4-diazepan-1-ium-1-yl)methyl]-1,3-benzoxazol-2-one Formula: C20H23ClN3O4S+ MolecularWeight: 436.93232

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CN3C4=C(C=C(C=C4)Cl)OC3=O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CN3C4=C(C=C(C=C4)Cl)OC3=O

InChI

InChI=1S/C20H22ClN3O4S/c1-15-3-6-17(7-4-15)29(26,27)23-10-2-9-22(11-12-23)14-24-18-8-5-16(21)13-19(18)28-20(24)25/h3-8,13H,2,9-12,14H2,1H3/p+1