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

Systemtic Name: [4-[[ethylcarbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] propane-2-sulfonate Openeye Name: [4-[[ethylcarbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] propane-2-sulfonate CAS Name: 2-propanesulfonic acid IUPAC Name: [4-[[ethylcarbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] propane-2-sulfonate Traditional Name: propane-2-sulfonic acid [4-[[ethylcarbamoyl-(4-fluorobenzyl)amino]methyl]phenyl] ester Formula: C20H25FN2O4S MolecularWeight: 408.486903

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25FN2O4S/c1-4-22-20(24)23(13-16-5-9-18(21)10-6-16)14-17-7-11-19(12-8-17)27-28(25,26)15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,22,24)