methyl 3-[4-[(4-fluorophenyl)-methylsulfonyl-amino]butanoylamino]benzoate

Systemtic Name: methyl 3-[4-[(4-fluorophenyl)-methylsulfonyl-amino]butanoylamino]benzoate Openeye Name: methyl 3-[4-(4-fluoro-N-methylsulfonyl-anilino)butanoylamino]benzoate CAS Name: 3-[[4-(4-fluoro-N-methylsulfonylanilino)-1-oxobutyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate Traditional Name: 3-[4-(4-fluoro-N-mesyl-anilino)butanoylamino]benzoic acid methyl ester Formula: C19H21FN2O5S MolecularWeight: 408.443843

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)NC(=O)CCCN(C2=CC=C(C=C2)F)S(=O)(=O)C

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)NC(=O)CCCN(C2=CC=C(C=C2)F)S(=O)(=O)C

InChI

InChI=1S/C19H21FN2O5S/c1-27-19(24)14-5-3-6-16(13-14)21-18(23)7-4-12-22(28(2,25)26)17-10-8-15(20)9-11-17/h3,5-6,8-11,13H,4,7,12H2,1-2H3,(H,21,23)