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

Systemtic Name: [5-[[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxy-phenyl] propane-2-sulfonate Openeye Name: [5-[[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxy-phenyl] propane-2-sulfonate CAS Name: 2-propanesulfonic acid IUPAC Name: [5-[[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate Traditional Name: propane-2-sulfonic acid [5-[[tert-butylcarbamoyl-(4-fluorobenzyl)amino]methyl]-2-methoxy-phenyl] ester Formula: C23H31FN2O5S MolecularWeight: 466.566043

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H31FN2O5S/c1-16(2)32(28,29)31-21-13-18(9-12-20(21)30-6)15-26(22(27)25-23(3,4)5)14-17-7-10-19(24)11-8-17/h7-13,16H,14-15H2,1-6H3,(H,25,27)