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

Systemtic Name: [3-[[(4-pentylphenyl)carbonyl-propan-2-yl-amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate Openeye Name: [3-[[isopropyl-(4-pentylbenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate CAS Name: 3-(trifluoromethyl)benzenesulfonic acid [3-[[[oxo-(4-pentylphenyl)methyl]-propan-2-ylamino]methyl]phenyl] ester IUPAC Name: [3-[[(4-pentylbenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate Traditional Name: 3-(trifluoromethyl)benzenesulfonic acid [3-[[(4-amylbenzoyl)-isopropyl-amino]methyl]phenyl] ester Formula: C29H32F3NO4S MolecularWeight: 547.62889

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=CC=C(C=C1)C(=O)N(CC2=CC(=CC=C2)OS(=O)(=O)C3=CC=CC(=C3)C(F)(F)F)C(C)C

Isomeric SMILES

CCCCCC1=CC=C(C=C1)C(=O)N(CC2=CC(=CC=C2)OS(=O)(=O)C3=CC=CC(=C3)C(F)(F)F)C(C)C

InChI

InChI=1S/C29H32F3NO4S/c1-4-5-6-9-22-14-16-24(17-15-22)28(34)33(21(2)3)20-23-10-7-12-26(18-23)37-38(35,36)27-13-8-11-25(19-27)29(30,31)32/h7-8,10-19,21H,4-6,9,20H2,1-3H3