dimethyl 2-[2-[(4-fluorophenyl)-methylsulfonyl-amino]butanoylamino]benzene-1,4-dicarboxylate

Systemtic Name: dimethyl 2-[2-[(4-fluorophenyl)-methylsulfonyl-amino]butanoylamino]benzene-1,4-dicarboxylate Openeye Name: dimethyl 2-[2-(4-fluoro-N-methylsulfonyl-anilino)butanoylamino]benzene-1,4-dicarboxylate CAS Name: 2-[[2-(4-fluoro-N-methylsulfonylanilino)-1-oxobutyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 2-[2-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzene-1,4-dicarboxylate Traditional Name: 2-[2-(4-fluoro-N-mesyl-anilino)butanoylamino]benzene-1,4-dicarboxylic acid dimethyl ester Formula: C21H23FN2O7S MolecularWeight: 466.479923

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23FN2O7S/c1-5-18(24(32(4,28)29)15-9-7-14(22)8-10-15)19(25)23-17-12-13(20(26)30-2)6-11-16(17)21(27)31-3/h6-12,18H,5H2,1-4H3,(H,23,25)