[5-[[cyclopropyl-(3-fluorophenyl)carbonyl-amino]methyl]-2-methoxy-phenyl] propane-2-sulfonate

Systemtic Name: [5-[[cyclopropyl-(3-fluorophenyl)carbonyl-amino]methyl]-2-methoxy-phenyl] propane-2-sulfonate Openeye Name: [5-[[cyclopropyl-(3-fluorobenzoyl)amino]methyl]-2-methoxy-phenyl] propane-2-sulfonate CAS Name: 2-propanesulfonic acid IUPAC Name: [5-[[cyclopropyl-(3-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] propane-2-sulfonate Traditional Name: propane-2-sulfonic acid [5-[[cyclopropyl-(3-fluorobenzoyl)amino]methyl]-2-methoxy-phenyl] ester Formula: C21H24FNO5S MolecularWeight: 421.482363

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)OC1=C(C=CC(=C1)CN(C2CC2)C(=O)C3=CC(=CC=C3)F)OC

Isomeric SMILES

CC(C)S(=O)(=O)OC1=C(C=CC(=C1)CN(C2CC2)C(=O)C3=CC(=CC=C3)F)OC

InChI

InChI=1S/C21H24FNO5S/c1-14(2)29(25,26)28-20-11-15(7-10-19(20)27-3)13-23(18-8-9-18)21(24)16-5-4-6-17(22)12-16/h4-7,10-12,14,18H,8-9,13H2,1-3H3