2-methylsulfanylethyl 2-[[5-(2-chloranyl-4-propan-2-ylsulfonyl-phenoxy)-2-nitro-phenyl]amino]propanoate

Systemtic Name: 2-methylsulfanylethyl 2-[[5-(2-chloranyl-4-propan-2-ylsulfonyl-phenoxy)-2-nitro-phenyl]amino]propanoate Openeye Name: 2-methylsulfanylethyl 2-[5-(2-chloro-4-isopropylsulfonyl-phenoxy)-2-nitro-anilino]propanoate CAS Name: 2-[5-(2-chloro-4-propan-2-ylsulfonylphenoxy)-2-nitroanilino]propanoic acid 2-(methylthio)ethyl ester IUPAC Name: 2-methylsulfanylethyl 2-[5-(2-chloro-4-propan-2-ylsulfonylphenoxy)-2-nitroanilino]propanoate Traditional Name: 2-[5-(2-chloro-4-isopropylsulfonyl-phenoxy)-2-nitro-anilino]propionic acid 2-(methylthio)ethyl ester Formula: C21H25ClN2O7S2 MolecularWeight: 517.0154

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)C1=CC(=C(C=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])NC(C)C(=O)OCCSC)Cl

Isomeric SMILES

CC(C)S(=O)(=O)C1=CC(=C(C=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])NC(C)C(=O)OCCSC)Cl

InChI

InChI=1S/C21H25ClN2O7S2/c1-13(2)33(28,29)16-6-8-20(17(22)12-16)31-15-5-7-19(24(26)27)18(11-15)23-14(3)21(25)30-9-10-32-4/h5-8,11-14,23H,9-10H2,1-4H3