7-[[1-(phenylsulfonyl)piperidin-4-yl]carbonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid

Systemtic Name: 7-[[1-(phenylsulfonyl)piperidin-4-yl]carbonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid Openeye Name: 7-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid CAS Name: 7-[[[1-(benzenesulfonyl)-4-piperidinyl]-oxomethyl]amino]-3,4-dihydro-2H-1,5-benzodioxepin-8-carboxylic acid IUPAC Name: 7-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid Traditional Name: 7-[(1-besylisonipecotoyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-8-carboxylic acid Formula: C22H24N2O7S MolecularWeight: 460.50016

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C(=C2)C(=O)O)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=CC=C4)OC1

Isomeric SMILES

C1COC2=C(C=C(C(=C2)C(=O)O)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=CC=C4)OC1

InChI

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