N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

Systemtic Name: N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide Openeye Name: N-[4-(3-pyridylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide CAS Name: N-[4-(3-pyridinylmethylthio)phenyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide IUPAC Name: N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide Traditional Name: N-[4-(3-pyridylmethylthio)phenyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide Formula: C21H20N2O4S2 MolecularWeight: 428.5245

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)SCC4=CN=CC=C4)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)SCC4=CN=CC=C4)OC1

InChI

InChI=1S/C21H20N2O4S2/c24-29(25,19-8-9-20-21(13-19)27-12-2-11-26-20)23-17-4-6-18(7-5-17)28-15-16-3-1-10-22-14-16/h1,3-10,13-14,23H,2,11-12,15H2