1,3-benzothiazol-2-ylmethyl 1-(2-methyl-5-nitro-phenyl)sulfonylpiperidine-4-carboxylate

Systemtic Name: 1,3-benzothiazol-2-ylmethyl 1-(2-methyl-5-nitro-phenyl)sulfonylpiperidine-4-carboxylate Openeye Name: 1,3-benzothiazol-2-ylmethyl 1-(2-methyl-5-nitro-phenyl)sulfonylpiperidine-4-carboxylate CAS Name: 1-(2-methyl-5-nitrophenyl)sulfonyl-4-piperidinecarboxylic acid 1,3-benzothiazol-2-ylmethyl ester IUPAC Name: 1,3-benzothiazol-2-ylmethyl 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate Traditional Name: 1-(2-methyl-5-nitro-phenyl)sulfonylisonipecotic acid 1,3-benzothiazol-2-ylmethyl ester Formula: C21H21N3O6S2 MolecularWeight: 475.53794

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N2CCC(CC2)C(=O)OCC3=NC4=CC=CC=C4S3

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N2CCC(CC2)C(=O)OCC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C21H21N3O6S2/c1-14-6-7-16(24(26)27)12-19(14)32(28,29)23-10-8-15(9-11-23)21(25)30-13-20-22-17-4-2-3-5-18(17)31-20/h2-7,12,15H,8-11,13H2,1H3