[(3R,4R)-3-azido-1-(4-methylphenyl)sulfonyl-azepan-4-yl] 4-nitrobenzoate

Systemtic Name: [(3R,4R)-3-azido-1-(4-methylphenyl)sulfonyl-azepan-4-yl] 4-nitrobenzoate Openeye Name: [(3R,4R)-3-azido-1-(p-tolylsulfonyl)azepan-4-yl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [(3R,4R)-3-azido-1-(4-methylphenyl)sulfonyl-4-azepanyl] ester IUPAC Name: [(3R,4R)-3-azido-1-(4-methylphenyl)sulfonylazepan-4-yl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [(3R,4R)-3-azido-1-tosyl-azepan-4-yl] ester Formula: C20H21N5O6S MolecularWeight: 459.47564

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCC(C(C2)N=[N+]=[N-])OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@H]([C@@H](C2)N=[N+]=[N-])OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H21N5O6S/c1-14-4-10-17(11-5-14)32(29,30)24-12-2-3-19(18(13-24)22-23-21)31-20(26)15-6-8-16(9-7-15)25(27)28/h4-11,18-19H,2-3,12-13H2,1H3/t18-,19-/m1/s1