ethyl 3-chloranyl-4-[2-[(3,4-dimethylphenyl)-methylsulfonyl-amino]propanoylamino]benzoate

Systemtic Name: ethyl 3-chloranyl-4-[2-[(3,4-dimethylphenyl)-methylsulfonyl-amino]propanoylamino]benzoate Openeye Name: ethyl 3-chloro-4-[2-(3,4-dimethyl-N-methylsulfonyl-anilino)propanoylamino]benzoate CAS Name: 3-chloro-4-[[2-(3,4-dimethyl-N-methylsulfonylanilino)-1-oxopropyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 3-chloro-4-[2-(3,4-dimethyl-N-methylsulfonylanilino)propanoylamino]benzoate Traditional Name: 3-chloro-4-[2-(N-mesyl-3,4-dimethyl-anilino)propanoylamino]benzoic acid ethyl ester Formula: C21H25ClN2O5S MolecularWeight: 452.9516

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=C(C=C1)NC(=O)C(C)N(C2=CC(=C(C=C2)C)C)S(=O)(=O)C)Cl

Isomeric SMILES

CCOC(=O)C1=CC(=C(C=C1)NC(=O)C(C)N(C2=CC(=C(C=C2)C)C)S(=O)(=O)C)Cl

InChI

InChI=1S/C21H25ClN2O5S/c1-6-29-21(26)16-8-10-19(18(22)12-16)23-20(25)15(4)24(30(5,27)28)17-9-7-13(2)14(3)11-17/h7-12,15H,6H2,1-5H3,(H,23,25)