3-[4-(2-cyanoethyl)-3-[4-(hexadecanoylamino)phenyl]-5-oxidanylidene-4H-pyrazol-1-yl]benzenesulfonic acid

Systemtic Name: 3-[4-(2-cyanoethyl)-3-[4-(hexadecanoylamino)phenyl]-5-oxidanylidene-4H-pyrazol-1-yl]benzenesulfonic acid Openeye Name: 3-[4-(2-cyanoethyl)-3-[4-(hexadecanoylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid CAS Name: 3-[4-(2-cyanoethyl)-5-oxo-3-[4-(1-oxohexadecylamino)phenyl]-4H-pyrazol-1-yl]benzenesulfonic acid IUPAC Name: 3-[4-(2-cyanoethyl)-3-[4-(hexadecanoylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid Traditional Name: 3-[4-(2-cyanoethyl)-5-keto-3-(4-palmitamidophenyl)-2-pyrazolin-1-yl]besylic acid Formula: C34H46N4O5S MolecularWeight: 622.81784

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)C2=NN(C(=O)C2CCC#N)C3=CC(=CC=C3)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)C2=NN(C(=O)C2CCC#N)C3=CC(=CC=C3)S(=O)(=O)O

InChI

InChI=1S/C34H46N4O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-32(39)36-28-23-21-27(22-24-28)33-31(19-16-25-35)34(40)38(37-33)29-17-15-18-30(26-29)44(41,42)43/h15,17-18,21-24,26,31H,2-14,16,19-20H2,1H3,(H,36,39)(H,41,42,43)