3-[4-(azepan-1-ylmethyl)piperidin-1-yl]sulfonyl-2,6-bis(fluoranyl)benzoic acid

Systemtic Name: 3-[4-(azepan-1-ylmethyl)piperidin-1-yl]sulfonyl-2,6-bis(fluoranyl)benzoic acid Openeye Name: 3-[[4-(azepan-1-ylmethyl)-1-piperidyl]sulfonyl]-2,6-difluoro-benzoic acid CAS Name: 3-[[4-(1-azepanylmethyl)-1-piperidinyl]sulfonyl]-2,6-difluorobenzoic acid IUPAC Name: 3-[4-(azepan-1-ylmethyl)piperidin-1-yl]sulfonyl-2,6-difluorobenzoic acid Traditional Name: 3-[4-(azepan-1-ylmethyl)piperidino]sulfonyl-2,6-difluoro-benzoic acid Formula: C19H26F2N2O4S MolecularWeight: 416.482546

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)CC2CCN(CC2)S(=O)(=O)C3=C(C(=C(C=C3)F)C(=O)O)F

Isomeric SMILES

C1CCCN(CC1)CC2CCN(CC2)S(=O)(=O)C3=C(C(=C(C=C3)F)C(=O)O)F

InChI

InChI=1S/C19H26F2N2O4S/c20-15-5-6-16(18(21)17(15)19(24)25)28(26,27)23-11-7-14(8-12-23)13-22-9-3-1-2-4-10-22/h5-6,14H,1-4,7-13H2,(H,24,25)