[3-[[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] propane-2-sulfonate

Systemtic Name: [3-[[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] propane-2-sulfonate Openeye Name: [3-[[(4-fluorophenyl)methyl-(isopropylcarbamoyl)amino]methyl]phenyl] propane-2-sulfonate CAS Name: 2-propanesulfonic acid IUPAC Name: [3-[[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] propane-2-sulfonate Traditional Name: propane-2-sulfonic acid [3-[[(4-fluorobenzyl)-(isopropylcarbamoyl)amino]methyl]phenyl] ester Formula: C21H27FN2O4S MolecularWeight: 422.513483

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27FN2O4S/c1-15(2)23-21(25)24(13-17-8-10-19(22)11-9-17)14-18-6-5-7-20(12-18)28-29(26,27)16(3)4/h5-12,15-16H,13-14H2,1-4H3,(H,23,25)