1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dimethylphenyl)sulfonyl-piperazine; 2,4-dimethylbenzenesulfonic acid

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dimethylphenyl)sulfonyl-piperazine; 2,4-dimethylbenzenesulfonic acid Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dimethylphenyl)sulfonyl-piperazine; 2,4-dimethylbenzenesulfonic acid CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine; 2,4-dimethylbenzenesulfonic acid IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine; 2,4-dimethylbenzenesulfonic acid Traditional Name: 2,4-dimethylbesylic acid; 1-(2,4-dimethylphenyl)sulfonyl-4-piperonyl-piperazine Formula: C28H34N2O7S2 MolecularWeight: 574.70876

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)S(=O)(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C.CC1=CC(=C(C=C1)S(=O)(=O)O)C

Isomeric SMILES

CC1=CC(=C(C=C1)S(=O)(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C.CC1=CC(=C(C=C1)S(=O)(=O)O)C

InChI

InChI=1S/C20H24N2O4S.C8H10O3S/c1-15-3-6-20(16(2)11-15)27(23,24)22-9-7-21(8-10-22)13-17-4-5-18-19(12-17)26-14-25-18;1-6-3-4-8(7(2)5-6)12(9,10)11/h3-6,11-12H,7-10,13-14H2,1-2H3;3-5H,1-2H3,(H,9,10,11)