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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=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

CCCCC1=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/C28H30F3NO4S/c1-4-5-8-21-13-15-23(16-14-21)27(33)32(20(2)3)19-22-9-6-11-25(17-22)36-37(34,35)26-12-7-10-24(18-26)28(29,30)31/h6-7,9-18,20H,4-5,8,19H2,1-3H3