[3-[[(2,4-dimethylphenyl)carbamoyl-propan-2-yl-amino]methyl]phenyl] 4-fluoranylbenzenesulfonate

Systemtic Name: [3-[[(2,4-dimethylphenyl)carbamoyl-propan-2-yl-amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [3-[[(2,4-dimethylphenyl)carbamoyl-isopropyl-amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [3-[[[(2,4-dimethylanilino)-oxomethyl]-propan-2-ylamino]methyl]phenyl] ester IUPAC Name: [3-[[(2,4-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [3-[[(2,4-dimethylphenyl)carbamoyl-isopropyl-amino]methyl]phenyl] ester Formula: C25H27FN2O4S MolecularWeight: 470.556283

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H27FN2O4S/c1-17(2)28(25(29)27-24-13-8-18(3)14-19(24)4)16-20-6-5-7-22(15-20)32-33(30,31)23-11-9-21(26)10-12-23/h5-15,17H,16H2,1-4H3,(H,27,29)