2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(5-fluoranyl-2-methyl-phenyl)sulfonylamino]benzoic acid

Systemtic Name: 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(5-fluoranyl-2-methyl-phenyl)sulfonylamino]benzoic acid Openeye Name: 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(5-fluoro-2-methyl-phenyl)sulfonylamino]benzoic acid CAS Name: 2-[4-(2-cyanoethyl)-1-piperazinyl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid IUPAC Name: 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid Traditional Name: 2-[4-(2-cyanoethyl)piperazino]-5-[(5-fluoro-2-methyl-phenyl)sulfonylamino]benzoic acid Formula: C21H23FN4O4S MolecularWeight: 446.495123

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23FN4O4S/c1-15-3-4-16(22)13-20(15)31(29,30)24-17-5-6-19(18(14-17)21(27)28)26-11-9-25(10-12-26)8-2-7-23/h3-6,13-14,24H,2,8-12H2,1H3,(H,27,28)