(2S)-N-(2-cyanoethyl)-N-phenyl-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]propanamide

Systemtic Name: (2S)-N-(2-cyanoethyl)-N-phenyl-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(2-cyanoethyl)-N-phenyl-propanamide CAS Name: (2S)-N-(2-cyanoethyl)-N-phenyl-2-[4-(phenylmethyl)sulfonyl-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(2-cyanoethyl)-N-phenylpropanamide Traditional Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(2-cyanoethyl)-N-phenyl-propionamide Formula: C23H29N4O3S+ MolecularWeight: 441.56636

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N(CCC#N)C1=CC=CC=C1)[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3

Isomeric SMILES

C[C@@H](C(=O)N(CCC#N)C1=CC=CC=C1)[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3

InChI

InChI=1S/C23H28N4O3S/c1-20(23(28)27(14-8-13-24)22-11-6-3-7-12-22)25-15-17-26(18-16-25)31(29,30)19-21-9-4-2-5-10-21/h2-7,9-12,20H,8,14-19H2,1H3/p+1/t20-/m0/s1