5-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]-2-methyl-benzoic acid

Systemtic Name: 5-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]-2-methyl-benzoic acid Openeye Name: 5-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]-2-methyl-benzoic acid CAS Name: 5-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]-2-methylbenzoic acid IUPAC Name: 5-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]-2-methylbenzoic acid Traditional Name: 5-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]-2-methyl-benzoic acid Formula: C19H21FN2O6S2 MolecularWeight: 456.508243

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F)C(=O)O

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F)C(=O)O

InChI

InChI=1S/C19H21FN2O6S2/c1-14-3-6-17(13-18(14)19(23)24)30(27,28)22-10-2-9-21(11-12-22)29(25,26)16-7-4-15(20)5-8-16/h3-8,13H,2,9-12H2,1H3,(H,23,24)