(2S)-2-[5-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonylpyridin-2-yl]sulfanyl-N-propyl-propanamide

Systemtic Name: (2S)-2-[5-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonylpyridin-2-yl]sulfanyl-N-propyl-propanamide Openeye Name: (2S)-2-[[5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-2-pyridyl]sulfanyl]-N-propyl-propanamide CAS Name: (2S)-2-[[5-[[4-(phenylmethyl)-1-piperazin-4-iumyl]sulfonyl]-2-pyridinyl]thio]-N-propylpropanamide IUPAC Name: (2S)-2-[5-(4-benzylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]sulfanyl-N-propylpropanamide Traditional Name: (2S)-2-[[5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-2-pyridyl]thio]-N-propyl-propionamide Formula: C22H31N4O3S2+ MolecularWeight: 463.63654

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Descriptors Computed from Structure

Canonical SMILES:

CCCNC(=O)C(C)SC1=NC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

CCCNC(=O)[C@H](C)SC1=NC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C22H30N4O3S2/c1-3-11-23-22(27)18(2)30-21-10-9-20(16-24-21)31(28,29)26-14-12-25(13-15-26)17-19-7-5-4-6-8-19/h4-10,16,18H,3,11-15,17H2,1-2H3,(H,23,27)/p+1/t18-/m0/s1