N-[4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbonylphenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

Systemtic Name: N-[4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbonylphenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide Openeye Name: N-[4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide CAS Name: N-[4-[oxo-[4-(2-pyridin-1-iumyl)-1-piperazinyl]methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide IUPAC Name: N-[4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide Traditional Name: N-[4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide Formula: C25H27N4O5S+ MolecularWeight: 495.57068

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)C(=O)N4CCN(CC4)C5=CC=CC=[NH+]5)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)C(=O)N4CCN(CC4)C5=CC=CC=[NH+]5)OC1

InChI

InChI=1S/C25H26N4O5S/c30-25(29-14-12-28(13-15-29)24-4-1-2-11-26-24)19-5-7-20(8-6-19)27-35(31,32)21-9-10-22-23(18-21)34-17-3-16-33-22/h1-2,4-11,18,27H,3,12-17H2/p+1