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

Systemtic Name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]ethanamide Openeye Name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-methylbutyl]acetamide CAS Name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]-N-[(2S)-pentan-2-yl]acetamide IUPAC Name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide Traditional Name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-methylbutyl]acetamide Formula: C20H32N3O5S+ MolecularWeight: 426.55018

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C)NC(=O)C[NH+]1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)OCCCO3

Isomeric SMILES

CCC[C@H](C)NC(=O)C[NH+]1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)OCCCO3

InChI

InChI=1S/C20H31N3O5S/c1-3-5-16(2)21-20(24)15-22-8-10-23(11-9-22)29(25,26)17-6-7-18-19(14-17)28-13-4-12-27-18/h6-7,14,16H,3-5,8-13,15H2,1-2H3,(H,21,24)/p+1/t16-/m0/s1