1-[(5-chloranyl-3-methyl-1-phenyl-pyrazol-4-yl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium

Systemtic Name: 1-[(5-chloranyl-3-methyl-1-phenyl-pyrazol-4-yl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium Openeye Name: 1-[(5-chloro-3-methyl-1-phenyl-pyrazol-4-yl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium CAS Name: 1-[(5-chloro-3-methyl-1-phenyl-4-pyrazolyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium IUPAC Name: 1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium Traditional Name: 1-[(5-chloro-3-methyl-1-phenyl-pyrazol-4-yl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium Formula: C23H26ClN4O4S+ MolecularWeight: 489.99494

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCO4)Cl)C5=CC=CC=C5

Isomeric SMILES

CC1=NN(C(=C1C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCO4)Cl)C5=CC=CC=C5

InChI

InChI=1S/C23H25ClN4O4S/c1-17-20(23(24)28(25-17)18-5-3-2-4-6-18)16-26-9-11-27(12-10-26)33(29,30)19-7-8-21-22(15-19)32-14-13-31-21/h2-8,15H,9-14,16H2,1H3/p+1