[4-[[2-dimethylaminoethyl-(3-fluorophenyl)carbonyl-amino]methyl]phenyl] propane-2-sulfonate

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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