(3R,5R)-3,5-dimethyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitro-phenyl]sulfonyl-piperidine

Systemtic Name: (3R,5R)-3,5-dimethyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitro-phenyl]sulfonyl-piperidine Openeye Name: (3R,5R)-3,5-dimethyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitro-phenyl]sulfonyl-piperidine CAS Name: (3R,5R)-3,5-dimethyl-1-[4-[(1-methyl-2-imidazolyl)thio]-3-nitrophenyl]sulfonylpiperidine IUPAC Name: (3R,5R)-3,5-dimethyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]sulfonylpiperidine Traditional Name: (3R,5R)-3,5-dimethyl-1-[4-[(1-methylimidazol-2-yl)thio]-3-nitro-phenyl]sulfonyl-piperidine Formula: C17H22N4O4S2 MolecularWeight: 410.51098

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(CN(C1)S(=O)(=O)C2=CC(=C(C=C2)SC3=NC=CN3C)[N+](=O)[O-])C

Isomeric SMILES

C[C@@H]1C[C@H](CN(C1)S(=O)(=O)C2=CC(=C(C=C2)SC3=NC=CN3C)[N+](=O)[O-])C

InChI

InChI=1S/C17H22N4O4S2/c1-12-8-13(2)11-20(10-12)27(24,25)14-4-5-16(15(9-14)21(22)23)26-17-18-6-7-19(17)3/h4-7,9,12-13H,8,10-11H2,1-3H3/t12-,13-/m1/s1