(3S)-3-methyl-1-[3-nitro-4-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonyl-piperidine

Systemtic Name: (3S)-3-methyl-1-[3-nitro-4-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonyl-piperidine Openeye Name: (3S)-3-methyl-1-[3-nitro-4-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonyl-piperidine CAS Name: (3S)-3-methyl-1-[3-nitro-4-[(5-propyl-1H-1,2,4-triazol-3-yl)thio]phenyl]sulfonylpiperidine IUPAC Name: (3S)-3-methyl-1-[3-nitro-4-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperidine Traditional Name: (3S)-3-methyl-1-[3-nitro-4-[(5-propyl-1H-1,2,4-triazol-3-yl)thio]phenyl]sulfonyl-piperidine Formula: C17H23N5O4S2 MolecularWeight: 425.52562

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NC(=NN1)SC2=C(C=C(C=C2)S(=O)(=O)N3CCCC(C3)C)[N+](=O)[O-]

Isomeric SMILES

CCCC1=NC(=NN1)SC2=C(C=C(C=C2)S(=O)(=O)N3CCC[C@@H](C3)C)[N+](=O)[O-]

InChI

InChI=1S/C17H23N5O4S2/c1-3-5-16-18-17(20-19-16)27-15-8-7-13(10-14(15)22(23)24)28(25,26)21-9-4-6-12(2)11-21/h7-8,10,12H,3-6,9,11H2,1-2H3,(H,18,19,20)/t12-/m0/s1