N-[(2S)-2-(4-ethylpiperazin-4-ium-1-yl)-2-phenyl-ethyl]-1,3-benzodioxole-5-sulfonamide

Systemtic Name: N-[(2S)-2-(4-ethylpiperazin-4-ium-1-yl)-2-phenyl-ethyl]-1,3-benzodioxole-5-sulfonamide Openeye Name: N-[(2S)-2-(4-ethylpiperazin-4-ium-1-yl)-2-phenyl-ethyl]-1,3-benzodioxole-5-sulfonamide CAS Name: N-[(2S)-2-(4-ethyl-1-piperazin-4-iumyl)-2-phenylethyl]-1,3-benzodioxole-5-sulfonamide IUPAC Name: N-[(2S)-2-(4-ethylpiperazin-4-ium-1-yl)-2-phenylethyl]-1,3-benzodioxole-5-sulfonamide Traditional Name: N-[(2S)-2-(4-ethylpiperazin-4-ium-1-yl)-2-phenyl-ethyl]-1,3-benzodioxole-5-sulfonamide Formula: C21H28N3O4S+ MolecularWeight: 418.52972

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C(CNS(=O)(=O)C2=CC3=C(C=C2)OCO3)C4=CC=CC=C4

Isomeric SMILES

CC[NH+]1CCN(CC1)[C@H](CNS(=O)(=O)C2=CC3=C(C=C2)OCO3)C4=CC=CC=C4

InChI

InChI=1S/C21H27N3O4S/c1-2-23-10-12-24(13-11-23)19(17-6-4-3-5-7-17)15-22-29(25,26)18-8-9-20-21(14-18)28-16-27-20/h3-9,14,19,22H,2,10-13,15-16H2,1H3/p+1/t19-/m1/s1