[4-[[(4-butylphenyl)carbonyl-propan-2-yl-amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

Systemtic Name: [4-[[(4-butylphenyl)carbonyl-propan-2-yl-amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate Openeye Name: [4-[[(4-butylbenzoyl)-isopropyl-amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate CAS Name: 3-(trifluoromethyl)benzenesulfonic acid [4-[[[(4-butylphenyl)-oxomethyl]-propan-2-ylamino]methyl]phenyl] ester IUPAC Name: [4-[[(4-butylbenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate Traditional Name: 3-(trifluoromethyl)benzenesulfonic acid [4-[[(4-butylbenzoyl)-isopropyl-amino]methyl]phenyl] ester Formula: C28H30F3NO4S MolecularWeight: 533.60231

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)C(=O)N(CC2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC(=C3)C(F)(F)F)C(C)C

Isomeric SMILES

CCCCC1=CC=C(C=C1)C(=O)N(CC2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC(=C3)C(F)(F)F)C(C)C

InChI

InChI=1S/C28H30F3NO4S/c1-4-5-7-21-10-14-23(15-11-21)27(33)32(20(2)3)19-22-12-16-25(17-13-22)36-37(34,35)26-9-6-8-24(18-26)28(29,30)31/h6,8-18,20H,4-5,7,19H2,1-3H3