methyl 2-[(1R,2R)-2-[(3,5-dinitrophenyl)carbonylamino]cyclohexyl]sulfanylbenzoate

Systemtic Name: methyl 2-[(1R,2R)-2-[(3,5-dinitrophenyl)carbonylamino]cyclohexyl]sulfanylbenzoate Openeye Name: methyl 2-[(1R,2R)-2-[(3,5-dinitrobenzoyl)amino]cyclohexyl]sulfanylbenzoate CAS Name: 2-[[(1R,2R)-2-[[(3,5-dinitrophenyl)-oxomethyl]amino]cyclohexyl]thio]benzoic acid methyl ester IUPAC Name: methyl 2-[(1R,2R)-2-[(3,5-dinitrobenzoyl)amino]cyclohexyl]sulfanylbenzoate Traditional Name: 2-[[(1R,2R)-2-[(3,5-dinitrobenzoyl)amino]cyclohexyl]thio]benzoic acid methyl ester Formula: C21H21N3O7S MolecularWeight: 459.47234

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1SC2CCCCC2NC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC=CC=C1S[C@@H]2CCCC[C@H]2NC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C21H21N3O7S/c1-31-21(26)16-6-2-4-8-18(16)32-19-9-5-3-7-17(19)22-20(25)13-10-14(23(27)28)12-15(11-13)24(29)30/h2,4,6,8,10-12,17,19H,3,5,7,9H2,1H3,(H,22,25)/t17-,19-/m1/s1