3-[4-[2-[(3-fluorophenyl)amino]-2-oxidanylidene-ethyl]piperazin-1-yl]sulfonyl-4-methyl-benzoic acid

Systemtic Name: 3-[4-[2-[(3-fluorophenyl)amino]-2-oxidanylidene-ethyl]piperazin-1-yl]sulfonyl-4-methyl-benzoic acid Openeye Name: 3-[4-[2-(3-fluoroanilino)-2-oxo-ethyl]piperazin-1-yl]sulfonyl-4-methyl-benzoic acid CAS Name: 3-[[4-[2-(3-fluoroanilino)-2-oxoethyl]-1-piperazinyl]sulfonyl]-4-methylbenzoic acid IUPAC Name: 3-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]sulfonyl-4-methylbenzoic acid Traditional Name: 3-[4-[2-(3-fluoroanilino)-2-keto-ethyl]piperazino]sulfonyl-4-methyl-benzoic acid Formula: C20H22FN3O5S MolecularWeight: 435.469183

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)N2CCN(CC2)CC(=O)NC3=CC(=CC=C3)F

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)N2CCN(CC2)CC(=O)NC3=CC(=CC=C3)F

InChI

InChI=1S/C20H22FN3O5S/c1-14-5-6-15(20(26)27)11-18(14)30(28,29)24-9-7-23(8-10-24)13-19(25)22-17-4-2-3-16(21)12-17/h2-6,11-12H,7-10,13H2,1H3,(H,22,25)(H,26,27)