[4-[[(4-methyl-3-nitro-phenyl)carbonyl-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate

Systemtic Name: [4-[[(4-methyl-3-nitro-phenyl)carbonyl-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate Openeye Name: [4-[[(4-methyl-3-nitro-benzoyl)-(tetrahydrofuran-2-ylmethyl)amino]methyl]phenyl] methanesulfonate CAS Name: methanesulfonic acid [4-[[[(4-methyl-3-nitrophenyl)-oxomethyl]-(2-oxolanylmethyl)amino]methyl]phenyl] ester IUPAC Name: [4-[[(4-methyl-3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate Traditional Name: methanesulfonic acid [4-[[(4-methyl-3-nitro-benzoyl)-(tetrahydrofurfuryl)amino]methyl]phenyl] ester Formula: C21H24N2O7S MolecularWeight: 448.48946

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)N(CC2CCCO2)CC3=CC=C(C=C3)OS(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)N(CC2CCCO2)CC3=CC=C(C=C3)OS(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C21H24N2O7S/c1-15-5-8-17(12-20(15)23(25)26)21(24)22(14-19-4-3-11-29-19)13-16-6-9-18(10-7-16)30-31(2,27)28/h5-10,12,19H,3-4,11,13-14H2,1-2H3