2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid

Systemtic Name: 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid Openeye Name: 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid CAS Name: 2-[4-(2-cyanoethyl)-1-piperazinyl]-5-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid IUPAC Name: 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid Traditional Name: 2-[4-(2-cyanoethyl)piperazino]-5-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid Formula: C22H26N4O4S MolecularWeight: 442.53124

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)S(=O)(=O)NC2=CC(=C(C=C2)N3CCN(CC3)CCC#N)C(=O)O

Isomeric SMILES

CC1=CC(=C(C=C1)C)S(=O)(=O)NC2=CC(=C(C=C2)N3CCN(CC3)CCC#N)C(=O)O

InChI

InChI=1S/C22H26N4O4S/c1-16-4-5-17(2)21(14-16)31(29,30)24-18-6-7-20(19(15-18)22(27)28)26-12-10-25(11-13-26)9-3-8-23/h4-7,14-15,24H,3,9-13H2,1-2H3,(H,27,28)