(2S)-N-(3-cyanophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide

Systemtic Name: (2S)-N-(3-cyanophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-N-(3-cyanophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide CAS Name: (2S)-N-(3-cyanophenyl)-2-[4-(3-nitrophenyl)sulfonyl-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-N-(3-cyanophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide Traditional Name: (2S)-N-(3-cyanophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propionamide Formula: C20H22N5O5S+ MolecularWeight: 444.48418

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=CC(=C1)C#N)[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)NC1=CC=CC(=C1)C#N)[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H21N5O5S/c1-15(20(26)22-17-5-2-4-16(12-17)14-21)23-8-10-24(11-9-23)31(29,30)19-7-3-6-18(13-19)25(27)28/h2-7,12-13,15H,8-11H2,1H3,(H,22,26)/p+1/t15-/m0/s1