(1S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-1-phenyl-ethanol

Systemtic Name: (1S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-1-phenyl-ethanol Openeye Name: (1S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-1-phenyl-ethanol CAS Name: (1S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]-1-phenylethanol IUPAC Name: (1S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol Traditional Name: (1S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-1-phenyl-ethanol Formula: C21H27N2O5S+ MolecularWeight: 419.51448

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC(C4=CC=CC=C4)O)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)C[C@H](C4=CC=CC=C4)O)OC1

InChI

InChI=1S/C21H26N2O5S/c24-19(17-5-2-1-3-6-17)16-22-9-11-23(12-10-22)29(25,26)18-7-8-20-21(15-18)28-14-4-13-27-20/h1-3,5-8,15,19,24H,4,9-14,16H2/p+1/t19-/m1/s1