4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]carbonylamino]benzoic acid

Systemtic Name: 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]carbonylamino]benzoic acid Openeye Name: 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carbonyl]amino]benzoic acid CAS Name: 4-[[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-piperidinyl]-oxomethyl]amino]benzoic acid IUPAC Name: 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carbonyl]amino]benzoic acid Traditional Name: 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)isonipecotoyl]amino]benzoic acid Formula: C22H24N2O7S MolecularWeight: 460.50016

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CCC(CC3)C(=O)NC4=CC=C(C=C4)C(=O)O)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CCC(CC3)C(=O)NC4=CC=C(C=C4)C(=O)O)OC1

InChI

InChI=1S/C22H24N2O7S/c25-21(23-17-4-2-16(3-5-17)22(26)27)15-8-10-24(11-9-15)32(28,29)18-6-7-19-20(14-18)31-13-1-12-30-19/h2-7,14-15H,1,8-13H2,(H,23,25)(H,26,27)