2-[4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-phenyl]piperazin-1-ium-1-yl]-N-propyl-ethanamide

Systemtic Name: 2-[4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-phenyl]piperazin-1-ium-1-yl]-N-propyl-ethanamide Openeye Name: 2-[4-[4-[[(3S)-3-methyl-1-piperidyl]sulfonyl]-2-nitro-phenyl]piperazin-1-ium-1-yl]-N-propyl-acetamide CAS Name: 2-[4-[4-[[(3S)-3-methyl-1-piperidinyl]sulfonyl]-2-nitrophenyl]-1-piperazin-1-iumyl]-N-propylacetamide IUPAC Name: 2-[4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]piperazin-1-ium-1-yl]-N-propylacetamide Traditional Name: 2-[4-[4-[(3S)-3-methylpiperidino]sulfonyl-2-nitro-phenyl]piperazin-1-ium-1-yl]-N-propyl-acetamide Formula: C21H34N5O5S+ MolecularWeight: 468.59016

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Descriptors Computed from Structure

Canonical SMILES:

CCCNC(=O)C[NH+]1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)N3CCCC(C3)C)[N+](=O)[O-]

Isomeric SMILES

CCCNC(=O)C[NH+]1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)N3CCC[C@@H](C3)C)[N+](=O)[O-]

InChI

InChI=1S/C21H33N5O5S/c1-3-8-22-21(27)16-23-10-12-24(13-11-23)19-7-6-18(14-20(19)26(28)29)32(30,31)25-9-4-5-17(2)15-25/h6-7,14,17H,3-5,8-13,15-16H2,1-2H3,(H,22,27)/p+1/t17-/m0/s1