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

Systemtic Name: 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]carbonylamino]benzoic acid Openeye Name: 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carbonyl]amino]benzoic acid CAS Name: 3-[[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-piperidinyl]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carbonyl]amino]benzoic acid Traditional Name: 3-[[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=CC(=C4)C(=O)O)OC1

Isomeric SMILES

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

InChI

InChI=1S/C22H24N2O7S/c25-21(23-17-4-1-3-16(13-17)22(26)27)15-7-9-24(10-8-15)32(28,29)18-5-6-19-20(14-18)31-12-2-11-30-19/h1,3-6,13-15H,2,7-12H2,(H,23,25)(H,26,27)