(2S)-N-[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(4-nitrophenyl)sulfanyl-propanamide

Systemtic Name: (2S)-N-[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(4-nitrophenyl)sulfanyl-propanamide Openeye Name: (2S)-N-[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(4-nitrophenyl)sulfanyl-propanamide CAS Name: (2S)-N-[2-(4-ethyl-1-piperazin-4-iumyl)phenyl]-2-[(4-nitrophenyl)thio]propanamide IUPAC Name: (2S)-N-[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide Traditional Name: (2S)-N-[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[(4-nitrophenyl)thio]propionamide Formula: C21H27N4O3S+ MolecularWeight: 415.52908

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=CC=CC=C2NC(=O)C(C)SC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=CC=CC=C2NC(=O)[C@H](C)SC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H26N4O3S/c1-3-23-12-14-24(15-13-23)20-7-5-4-6-19(20)22-21(26)16(2)29-18-10-8-17(9-11-18)25(27)28/h4-11,16H,3,12-15H2,1-2H3,(H,22,26)/p+1/t16-/m0/s1