5-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonyl-2-chloranyl-4-fluoranyl-benzoic acid

Systemtic Name: 5-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonyl-2-chloranyl-4-fluoranyl-benzoic acid Openeye Name: 5-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonyl-2-chloro-4-fluoro-benzoic acid CAS Name: 5-[[4-[(4-tert-butylphenyl)methyl]-1-piperazinyl]sulfonyl]-2-chloro-4-fluorobenzoic acid IUPAC Name: 5-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonyl-2-chloro-4-fluorobenzoic acid Traditional Name: 5-[4-(4-tert-butylbenzyl)piperazino]sulfonyl-2-chloro-4-fluoro-benzoic acid Formula: C22H26ClFN2O4S MolecularWeight: 468.969243

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)S(=O)(=O)C3=C(C=C(C(=C3)C(=O)O)Cl)F

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)S(=O)(=O)C3=C(C=C(C(=C3)C(=O)O)Cl)F

InChI

InChI=1S/C22H26ClFN2O4S/c1-22(2,3)16-6-4-15(5-7-16)14-25-8-10-26(11-9-25)31(29,30)20-12-17(21(27)28)18(23)13-19(20)24/h4-7,12-13H,8-11,14H2,1-3H3,(H,27,28)