3-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one

Systemtic Name: 3-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one Openeye Name: 3-[[4-(4-isopropylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one CAS Name: 3-[[4-(4-propan-2-ylphenyl)sulfonyl-1-piperazin-1-iumyl]methyl]-1,2,3-benzotriazin-4-one IUPAC Name: 3-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one Traditional Name: 3-[(4-p-cumenylsulfonylpiperazin-1-ium-1-yl)methyl]-1,2,3-benzotriazin-4-one Formula: C21H26N5O3S+ MolecularWeight: 428.52784

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4N=N3

Isomeric SMILES

CC(C)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4N=N3

InChI

InChI=1S/C21H25N5O3S/c1-16(2)17-7-9-18(10-8-17)30(28,29)25-13-11-24(12-14-25)15-26-21(27)19-5-3-4-6-20(19)22-23-26/h3-10,16H,11-15H2,1-2H3/p+1