(2S)-2-phenoxy-N-[3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)sulfonylpropyl]propanamide

Systemtic Name: (2S)-2-phenoxy-N-[3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)sulfonylpropyl]propanamide Openeye Name: (2S)-2-phenoxy-N-[3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)sulfonylpropyl]propanamide CAS Name: (2S)-2-phenoxy-N-[3-[[4-(2-pyridin-1-iumyl)-1-piperazinyl]sulfonyl]propyl]propanamide IUPAC Name: (2S)-2-phenoxy-N-[3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)sulfonylpropyl]propanamide Traditional Name: (2S)-2-phenoxy-N-[3-(4-pyridin-1-ium-2-ylpiperazino)sulfonylpropyl]propionamide Formula: C21H29N4O4S+ MolecularWeight: 433.54436

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCCCS(=O)(=O)N1CCN(CC1)C2=CC=CC=[NH+]2)OC3=CC=CC=C3

Isomeric SMILES

C[C@@H](C(=O)NCCCS(=O)(=O)N1CCN(CC1)C2=CC=CC=[NH+]2)OC3=CC=CC=C3

InChI

InChI=1S/C21H28N4O4S/c1-18(29-19-8-3-2-4-9-19)21(26)23-12-7-17-30(27,28)25-15-13-24(14-16-25)20-10-5-6-11-22-20/h2-6,8-11,18H,7,12-17H2,1H3,(H,23,26)/p+1/t18-/m0/s1