(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenyl-propanamide

Systemtic Name: (2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenyl-propanamide Openeye Name: (2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenyl-propanamide CAS Name: (2S)-2-[4-(3,4-dimethylphenyl)sulfonyl-1-piperazin-1-iumyl]-N-phenylpropanamide IUPAC Name: (2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide Traditional Name: (2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenyl-propionamide Formula: C21H28N3O3S+ MolecularWeight: 402.53032

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)C(C)C(=O)NC3=CC=CC=C3)C

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)[C@@H](C)C(=O)NC3=CC=CC=C3)C

InChI

InChI=1S/C21H27N3O3S/c1-16-9-10-20(15-17(16)2)28(26,27)24-13-11-23(12-14-24)18(3)21(25)22-19-7-5-4-6-8-19/h4-10,15,18H,11-14H2,1-3H3,(H,22,25)/p+1/t18-/m0/s1