(2S)-N-(5-chloranyl-2-methyl-phenyl)-2-[4-(2-phenylsulfanylethyl)piperazin-1-ium-1-yl]propanamide

Systemtic Name: (2S)-N-(5-chloranyl-2-methyl-phenyl)-2-[4-(2-phenylsulfanylethyl)piperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-N-(5-chloro-2-methyl-phenyl)-2-[4-(2-phenylsulfanylethyl)piperazin-1-ium-1-yl]propanamide CAS Name: (2S)-N-(5-chloro-2-methylphenyl)-2-[4-[2-(phenylthio)ethyl]-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-N-(5-chloro-2-methylphenyl)-2-[4-(2-phenylsulfanylethyl)piperazin-1-ium-1-yl]propanamide Traditional Name: (2S)-N-(5-chloro-2-methyl-phenyl)-2-[4-[2-(phenylthio)ethyl]piperazin-1-ium-1-yl]propionamide Formula: C22H29ClN3OS+ MolecularWeight: 419.00316

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)Cl)NC(=O)C(C)[NH+]2CCN(CC2)CCSC3=CC=CC=C3

Isomeric SMILES

CC1=C(C=C(C=C1)Cl)NC(=O)[C@H](C)[NH+]2CCN(CC2)CCSC3=CC=CC=C3

InChI

InChI=1S/C22H28ClN3OS/c1-17-8-9-19(23)16-21(17)24-22(27)18(2)26-12-10-25(11-13-26)14-15-28-20-6-4-3-5-7-20/h3-9,16,18H,10-15H2,1-2H3,(H,24,27)/p+1/t18-/m0/s1