[3-[[2-methylpropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] ethanesulfonate

Systemtic Name: [3-[[2-methylpropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] ethanesulfonate Openeye Name: [3-[[isobutyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [3-[[2-methylpropyl-[(E)-3-(4-nitrophenyl)-1-oxoprop-2-enyl]amino]methyl]phenyl] ester IUPAC Name: [3-[[2-methylpropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [3-[[isobutyl-[(E)-3-(4-nitrophenyl)acryloyl]amino]methyl]phenyl] ester Formula: C22H26N2O6S MolecularWeight: 446.51664

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)OC1=CC=CC(=C1)CN(CC(C)C)C(=O)C=CC2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

CCS(=O)(=O)OC1=CC=CC(=C1)CN(CC(C)C)C(=O)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C22H26N2O6S/c1-4-31(28,29)30-21-7-5-6-19(14-21)16-23(15-17(2)3)22(25)13-10-18-8-11-20(12-9-18)24(26)27/h5-14,17H,4,15-16H2,1-3H3/b13-10+