phenyl 1-(butanoylamino)-3-oxidanylidene-1-phenyl-3-(phenylsulfonyl)propane-2-sulfonate

Systemtic Name: phenyl 1-(butanoylamino)-3-oxidanylidene-1-phenyl-3-(phenylsulfonyl)propane-2-sulfonate Openeye Name: phenyl 1-(benzenesulfonyl)-3-(butanoylamino)-1-oxo-3-phenyl-propane-2-sulfonate CAS Name: 1-(benzenesulfonyl)-1-oxo-3-(1-oxobutylamino)-3-phenyl-2-propanesulfonic acid IUPAC Name: phenyl 1-(benzenesulfonyl)-3-(butanoylamino)-1-oxo-3-phenylpropane-2-sulfonate Traditional Name: 1-besyl-3-butyramido-1-keto-3-phenyl-propane-2-sulfonic acid phenyl ester Formula: C25H25NO7S2 MolecularWeight: 515.5985

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)NC(C1=CC=CC=C1)C(C(=O)S(=O)(=O)C2=CC=CC=C2)S(=O)(=O)OC3=CC=CC=C3

Isomeric SMILES

CCCC(=O)NC(C1=CC=CC=C1)C(C(=O)S(=O)(=O)C2=CC=CC=C2)S(=O)(=O)OC3=CC=CC=C3

InChI

InChI=1S/C25H25NO7S2/c1-2-12-22(27)26-23(19-13-6-3-7-14-19)24(35(31,32)33-20-15-8-4-9-16-20)25(28)34(29,30)21-17-10-5-11-18-21/h3-11,13-18,23-24H,2,12H2,1H3,(H,26,27)