[(E)-[1-(5-acetamido-3-tert-butyl-pyrazol-1-yl)-3-(4-nitrophenoxy)propylidene]amino] 4-methylbenzenesulfonate

Systemtic Name: [(E)-[1-(5-acetamido-3-tert-butyl-pyrazol-1-yl)-3-(4-nitrophenoxy)propylidene]amino] 4-methylbenzenesulfonate Openeye Name: [(E)-[1-(5-acetamido-3-tert-butyl-pyrazol-1-yl)-3-(4-nitrophenoxy)propylidene]amino] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(E)-[1-(5-acetamido-3-tert-butyl-1-pyrazolyl)-3-(4-nitrophenoxy)propylidene]amino] ester IUPAC Name: [(E)-[1-(5-acetamido-3-tert-butylpyrazol-1-yl)-3-(4-nitrophenoxy)propylidene]amino] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(E)-[1-(5-acetamido-3-tert-butyl-pyrazol-1-yl)-3-(4-nitrophenoxy)propylidene]amino] ester Formula: C25H29N5O7S MolecularWeight: 543.59206

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)ON=C(CCOC2=CC=C(C=C2)[N+](=O)[O-])N3C(=CC(=N3)C(C)(C)C)NC(=O)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O/N=C(\CCOC2=CC=C(C=C2)[N+](=O)[O-])/N3C(=CC(=N3)C(C)(C)C)NC(=O)C

InChI

InChI=1S/C25H29N5O7S/c1-17-6-12-21(13-7-17)38(34,35)37-28-23(14-15-36-20-10-8-19(9-11-20)30(32)33)29-24(26-18(2)31)16-22(27-29)25(3,4)5/h6-13,16H,14-15H2,1-5H3,(H,26,31)/b28-23+