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

Systemtic Name: 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one Openeye Name: 3-[[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one CAS Name: 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one IUPAC Name: 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one Traditional Name: 3-[(4-tosyl-1,4-diazepan-1-ium-1-yl)methyl]-1,3-benzoxazol-2-one Formula: C20H24N3O4S+ MolecularWeight: 402.48726

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CN3C4=CC=CC=C4OC3=O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CN3C4=CC=CC=C4OC3=O

InChI

InChI=1S/C20H23N3O4S/c1-16-7-9-17(10-8-16)28(25,26)22-12-4-11-21(13-14-22)15-23-18-5-2-3-6-19(18)27-20(23)24/h2-3,5-10H,4,11-15H2,1H3/p+1