N-[(2S)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

Systemtic Name: N-[(2S)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide Openeye Name: N-[(1S)-2-(4-benzylpiperazin-4-ium-1-yl)-1-methyl-2-oxo-ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide CAS Name: N-[(2S)-1-oxo-1-[4-(phenylmethyl)-1-piperazin-4-iumyl]propan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide IUPAC Name: N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide Traditional Name: N-[(1S)-2-(4-benzylpiperazin-4-ium-1-yl)-2-keto-1-methyl-ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide Formula: C23H30N3O5S+ MolecularWeight: 460.5664

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CC[NH+](CC1)CC2=CC=CC=C2)NS(=O)(=O)C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

C[C@@H](C(=O)N1CC[NH+](CC1)CC2=CC=CC=C2)NS(=O)(=O)C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C23H29N3O5S/c1-18(23(27)26-12-10-25(11-13-26)17-19-6-3-2-4-7-19)24-32(28,29)20-8-9-21-22(16-20)31-15-5-14-30-21/h2-4,6-9,16,18,24H,5,10-15,17H2,1H3/p+1/t18-/m0/s1