N-(2-azanylethyl)-3-[3-[[[(E)-3-phenylprop-2-enoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]benzamide; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: N-(2-azanylethyl)-3-[3-[[[(E)-3-phenylprop-2-enoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]benzamide; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: N-(2-aminoethyl)-3-[3-[[[(E)-3-phenylprop-2-enoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]benzamide; 2,2,2-trifluoroacetic acid CAS Name: N-(2-aminoethyl)-3-[3-[[[(E)-1-oxo-3-phenylprop-2-enyl]-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]benzamide; 2,2,2-trifluoroacetic acid IUPAC Name: N-(2-aminoethyl)-3-[3-[[[(E)-3-phenylprop-2-enoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]benzamide; 2,2,2-trifluoroacetic acid Traditional Name: N-(2-aminoethyl)-3-[3-[[[(E)-3-phenylacryloyl]-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]benzamide; 2,2,2-trifluoroacetic acid Formula: C35H35F3N4O6S MolecularWeight: 696.73581

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C=CC(=O)N(CCC2=CC=C(C=C2)S(=O)(=O)N)CC3=CC=CC(=C3)C4=CC(=CC=C4)C(=O)NCCN.C(=O)(C(F)(F)F)O

Isomeric SMILES

C1=CC=C(C=C1)/C=C/C(=O)N(CCC2=CC=C(C=C2)S(=O)(=O)N)CC3=CC=CC(=C3)C4=CC(=CC=C4)C(=O)NCCN.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C33H34N4O4S.C2HF3O2/c34-19-20-36-33(39)30-11-5-10-29(23-30)28-9-4-8-27(22-28)24-37(32(38)17-14-25-6-2-1-3-7-25)21-18-26-12-15-31(16-13-26)42(35,40)41;3-2(4,5)1(6)7/h1-17,22-23H,18-21,24,34H2,(H,36,39)(H2,35,40,41);(H,6,7)/b17-14+;