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

Systemtic Name: [2-[[4-[(2S)-butan-2-yl]phenyl]amino]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-[4-[(1S)-1-methylpropyl]anilino]-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] ester IUPAC Name: [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-keto-2-[4-[(1S)-1-methylpropyl]anilino]ethyl] ester Formula: C20H22N2O7S MolecularWeight: 434.46288

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=C(C=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CC[C@H](C)C1=CC=C(C=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C20H22N2O7S/c1-4-13(2)14-5-8-16(9-6-14)21-19(23)12-29-20(24)15-7-10-18(30(3,27)28)17(11-15)22(25)26/h5-11,13H,4,12H2,1-3H3,(H,21,23)/t13-/m0/s1