[5-[[(2,6-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]-2-methoxy-phenyl] 4-fluoranylbenzenesulfonate

Systemtic Name: [5-[[(2,6-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]-2-methoxy-phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [5-[[(2,6-dimethylphenyl)carbamoyl-isobutyl-amino]methyl]-2-methoxy-phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [5-[[[(2,6-dimethylanilino)-oxomethyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] ester IUPAC Name: [5-[[(2,6-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [5-[[(2,6-dimethylphenyl)carbamoyl-isobutyl-amino]methyl]-2-methoxy-phenyl] ester Formula: C27H31FN2O5S MolecularWeight: 514.608843

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)NC(=O)N(CC2=CC(=C(C=C2)OC)OS(=O)(=O)C3=CC=C(C=C3)F)CC(C)C

Isomeric SMILES

CC1=C(C(=CC=C1)C)NC(=O)N(CC2=CC(=C(C=C2)OC)OS(=O)(=O)C3=CC=C(C=C3)F)CC(C)C

InChI

InChI=1S/C27H31FN2O5S/c1-18(2)16-30(27(31)29-26-19(3)7-6-8-20(26)4)17-21-9-14-24(34-5)25(15-21)35-36(32,33)23-12-10-22(28)11-13-23/h6-15,18H,16-17H2,1-5H3,(H,29,31)