[3-[[[(2S)-2-ethylhexanoyl]-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate

Systemtic Name: [3-[[[(2S)-2-ethylhexanoyl]-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate Openeye Name: [3-[[[(2S)-2-ethylhexanoyl]-(2-furylmethyl)amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [3-[[[(2S)-2-ethyl-1-oxohexyl]-(2-furanylmethyl)amino]methyl]phenyl] ester IUPAC Name: [3-[[[(2S)-2-ethylhexanoyl]-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [3-[[[(2S)-2-ethylhexanoyl]-(2-furfuryl)amino]methyl]phenyl] ester Formula: C22H31NO5S MolecularWeight: 421.55024

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)C(=O)N(CC1=CC(=CC=C1)OS(=O)(=O)CC)CC2=CC=CO2

Isomeric SMILES

CCCC[C@H](CC)C(=O)N(CC1=CC(=CC=C1)OS(=O)(=O)CC)CC2=CC=CO2

InChI

InChI=1S/C22H31NO5S/c1-4-7-11-19(5-2)22(24)23(17-21-13-9-14-27-21)16-18-10-8-12-20(15-18)28-29(25,26)6-3/h8-10,12-15,19H,4-7,11,16-17H2,1-3H3/t19-/m0/s1