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

Systemtic Name: methyl 4-chloranyl-3-[2-[(3,4-dimethylphenyl)-methylsulfonyl-amino]butanoylamino]benzoate Openeye Name: methyl 4-chloro-3-[2-(3,4-dimethyl-N-methylsulfonyl-anilino)butanoylamino]benzoate CAS Name: 4-chloro-3-[[2-(3,4-dimethyl-N-methylsulfonylanilino)-1-oxobutyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-chloro-3-[2-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate Traditional Name: 4-chloro-3-[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=C(C=CC(=C1)C(=O)OC)Cl)N(C2=CC(=C(C=C2)C)C)S(=O)(=O)C

Isomeric SMILES

CCC(C(=O)NC1=C(C=CC(=C1)C(=O)OC)Cl)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)23-18-12-15(21(26)29-4)8-10-17(18)22/h7-12,19H,6H2,1-5H3,(H,23,25)