[5-[[(4-ethylphenyl)carbamoyl-propan-2-yl-amino]methyl]-2-methoxy-phenyl] 3-(trifluoromethyl)benzenesulfonate

Systemtic Name: [5-[[(4-ethylphenyl)carbamoyl-propan-2-yl-amino]methyl]-2-methoxy-phenyl] 3-(trifluoromethyl)benzenesulfonate Openeye Name: [5-[[(4-ethylphenyl)carbamoyl-isopropyl-amino]methyl]-2-methoxy-phenyl] 3-(trifluoromethyl)benzenesulfonate CAS Name: 3-(trifluoromethyl)benzenesulfonic acid [5-[[[(4-ethylanilino)-oxomethyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] ester IUPAC Name: [5-[[(4-ethylphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate Traditional Name: 3-(trifluoromethyl)benzenesulfonic acid [5-[[(4-ethylphenyl)carbamoyl-isopropyl-amino]methyl]-2-methoxy-phenyl] ester Formula: C27H29F3N2O5S MolecularWeight: 550.58977

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)NC(=O)N(CC2=CC(=C(C=C2)OC)OS(=O)(=O)C3=CC=CC(=C3)C(F)(F)F)C(C)C

Isomeric SMILES

CCC1=CC=C(C=C1)NC(=O)N(CC2=CC(=C(C=C2)OC)OS(=O)(=O)C3=CC=CC(=C3)C(F)(F)F)C(C)C

InChI

InChI=1S/C27H29F3N2O5S/c1-5-19-9-12-22(13-10-19)31-26(33)32(18(2)3)17-20-11-14-24(36-4)25(15-20)37-38(34,35)23-8-6-7-21(16-23)27(28,29)30/h6-16,18H,5,17H2,1-4H3,(H,31,33)