N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-propyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanamide

Systemtic Name: N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-propyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanamide Openeye Name: N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-propyl]-2-[4-(2-thienylsulfonyl)piperazin-1-ium-1-yl]acetamide CAS Name: N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-thiophen-2-ylsulfonyl-1-piperazin-1-iumyl)acetamide IUPAC Name: N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide Traditional Name: N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-propyl]-2-[4-(2-thienylsulfonyl)piperazin-1-ium-1-yl]acetamide Formula: C23H32N3O5S2+ MolecularWeight: 494.64728

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C1=CC2=C(C=C1)OCCCO2)NC(=O)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CS4

Isomeric SMILES

CC(C)[C@@H](C1=CC2=C(C=C1)OCCCO2)NC(=O)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CS4

InChI

InChI=1S/C23H31N3O5S2/c1-17(2)23(18-6-7-19-20(15-18)31-13-4-12-30-19)24-21(27)16-25-8-10-26(11-9-25)33(28,29)22-5-3-14-32-22/h3,5-7,14-15,17,23H,4,8-13,16H2,1-2H3,(H,24,27)/p+1/t23-/m0/s1