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

Systemtic Name: [4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]-propan-2-yl-amino]methyl]phenyl] ethanesulfonate Openeye Name: [4-[[isopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [4-[[[(E)-3-(4-nitrophenyl)-1-oxoprop-2-enyl]-propan-2-ylamino]methyl]phenyl] ester IUPAC Name: [4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]-propan-2-ylamino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [4-[[isopropyl-[(E)-3-(4-nitrophenyl)acryloyl]amino]methyl]phenyl] ester Formula: C21H24N2O6S MolecularWeight: 432.49006

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24N2O6S/c1-4-30(27,28)29-20-12-7-18(8-13-20)15-22(16(2)3)21(24)14-9-17-5-10-19(11-6-17)23(25)26/h5-14,16H,4,15H2,1-3H3/b14-9+