methyl 2-chloranyl-5-[2-[(3,4-dimethylphenyl)-methylsulfonyl-amino]butanoylamino]benzoate

Systemtic Name: methyl 2-chloranyl-5-[2-[(3,4-dimethylphenyl)-methylsulfonyl-amino]butanoylamino]benzoate Openeye Name: methyl 2-chloro-5-[2-(3,4-dimethyl-N-methylsulfonyl-anilino)butanoylamino]benzoate CAS Name: 2-chloro-5-[[2-(3,4-dimethyl-N-methylsulfonylanilino)-1-oxobutyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-chloro-5-[2-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate Traditional Name: 2-chloro-5-[2-(N-mesyl-3,4-dimethyl-anilino)butanoylamino]benzoic acid methyl ester Formula: C21H25ClN2O5S MolecularWeight: 452.9516

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC(=C(C=C1)Cl)C(=O)OC)N(C2=CC(=C(C=C2)C)C)S(=O)(=O)C

Isomeric SMILES

CCC(C(=O)NC1=CC(=C(C=C1)Cl)C(=O)OC)N(C2=CC(=C(C=C2)C)C)S(=O)(=O)C

InChI

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