[3-[[(4-butylphenyl)carbonyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate

Systemtic Name: [3-[[(4-butylphenyl)carbonyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate Openeye Name: [3-[[(4-butylbenzoyl)-(2-furylmethyl)amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [3-[[[(4-butylphenyl)-oxomethyl]-(2-furanylmethyl)amino]methyl]phenyl] ester IUPAC Name: [3-[[(4-butylbenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [3-[[(4-butylbenzoyl)-(2-furfuryl)amino]methyl]phenyl] ester Formula: C25H29NO5S MolecularWeight: 455.56646

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)C(=O)N(CC2=CC(=CC=C2)OS(=O)(=O)CC)CC3=CC=CO3

Isomeric SMILES

CCCCC1=CC=C(C=C1)C(=O)N(CC2=CC(=CC=C2)OS(=O)(=O)CC)CC3=CC=CO3

InChI

InChI=1S/C25H29NO5S/c1-3-5-8-20-12-14-22(15-13-20)25(27)26(19-24-11-7-16-30-24)18-21-9-6-10-23(17-21)31-32(28,29)4-2/h6-7,9-17H,3-5,8,18-19H2,1-2H3