[2-[[(2S)-heptan-2-yl]amino]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [2-[[(2S)-heptan-2-yl]amino]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-[[(1S)-1-methylhexyl]amino]-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-keto-2-[[(1S)-1-methylhexyl]amino]ethyl] ester Formula: C17H24N2O7S MolecularWeight: 400.44666

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C)NC(=O)COC(=O)C1=CC(=C(C=C1)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CCCCC[C@H](C)NC(=O)COC(=O)C1=CC(=C(C=C1)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C17H24N2O7S/c1-4-5-6-7-12(2)18-16(20)11-26-17(21)13-8-9-15(27(3,24)25)14(10-13)19(22)23/h8-10,12H,4-7,11H2,1-3H3,(H,18,20)/t12-/m0/s1