[4-[[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] propane-2-sulfonate

Systemtic Name: [4-[[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] propane-2-sulfonate Openeye Name: [4-[[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] propane-2-sulfonate CAS Name: 2-propanesulfonic acid IUPAC Name: [4-[[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] propane-2-sulfonate Traditional Name: propane-2-sulfonic acid [4-[[tert-butylcarbamoyl-(4-fluorobenzyl)amino]methyl]phenyl] ester Formula: C22H29FN2O4S MolecularWeight: 436.540063

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)OC1=CC=C(C=C1)CN(CC2=CC=C(C=C2)F)C(=O)NC(C)(C)C

Isomeric SMILES

CC(C)S(=O)(=O)OC1=CC=C(C=C1)CN(CC2=CC=C(C=C2)F)C(=O)NC(C)(C)C

InChI

InChI=1S/C22H29FN2O4S/c1-16(2)30(27,28)29-20-12-8-18(9-13-20)15-25(21(26)24-22(3,4)5)14-17-6-10-19(23)11-7-17/h6-13,16H,14-15H2,1-5H3,(H,24,26)