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

Systemtic Name: [3-[[(4-ethylphenyl)carbonyl-propan-2-yl-amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate Openeye Name: [3-[[(4-ethylbenzoyl)-isopropyl-amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate CAS Name: 3-(trifluoromethyl)benzenesulfonic acid [3-[[[(4-ethylphenyl)-oxomethyl]-propan-2-ylamino]methyl]phenyl] ester IUPAC Name: [3-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate Traditional Name: 3-(trifluoromethyl)benzenesulfonic acid [3-[[(4-ethylbenzoyl)-isopropyl-amino]methyl]phenyl] ester Formula: C26H26F3NO4S MolecularWeight: 505.54915

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=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

CCC1=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/C26H26F3NO4S/c1-4-19-11-13-21(14-12-19)25(31)30(18(2)3)17-20-7-5-9-23(15-20)34-35(32,33)24-10-6-8-22(16-24)26(27,28)29/h5-16,18H,4,17H2,1-3H3