1,3-benzothiazol-2-ylmethyl 1-[4-(methylamino)-3-nitro-phenyl]sulfonylpiperidine-4-carboxylate

Systemtic Name: 1,3-benzothiazol-2-ylmethyl 1-[4-(methylamino)-3-nitro-phenyl]sulfonylpiperidine-4-carboxylate Openeye Name: 1,3-benzothiazol-2-ylmethyl 1-[4-(methylamino)-3-nitro-phenyl]sulfonylpiperidine-4-carboxylate CAS Name: 1-[4-(methylamino)-3-nitrophenyl]sulfonyl-4-piperidinecarboxylic acid 1,3-benzothiazol-2-ylmethyl ester IUPAC Name: 1,3-benzothiazol-2-ylmethyl 1-[4-(methylamino)-3-nitrophenyl]sulfonylpiperidine-4-carboxylate Traditional Name: 1-[4-(methylamino)-3-nitro-phenyl]sulfonylisonipecotic acid 1,3-benzothiazol-2-ylmethyl ester Formula: C21H22N4O6S2 MolecularWeight: 490.55258

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Descriptors Computed from Structure

Canonical SMILES:

CNC1=C(C=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)OCC3=NC4=CC=CC=C4S3)[N+](=O)[O-]

Isomeric SMILES

CNC1=C(C=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)OCC3=NC4=CC=CC=C4S3)[N+](=O)[O-]

InChI

InChI=1S/C21H22N4O6S2/c1-22-16-7-6-15(12-18(16)25(27)28)33(29,30)24-10-8-14(9-11-24)21(26)31-13-20-23-17-4-2-3-5-19(17)32-20/h2-7,12,14,22H,8-11,13H2,1H3