[3-[[butan-2-yl-(4-methyl-3-nitro-phenyl)carbonyl-amino]methyl]phenyl] methanesulfonate

Systemtic Name: [3-[[butan-2-yl-(4-methyl-3-nitro-phenyl)carbonyl-amino]methyl]phenyl] methanesulfonate Openeye Name: [3-[[(4-methyl-3-nitro-benzoyl)-sec-butyl-amino]methyl]phenyl] methanesulfonate CAS Name: methanesulfonic acid [3-[[butan-2-yl-[(4-methyl-3-nitrophenyl)-oxomethyl]amino]methyl]phenyl] ester IUPAC Name: [3-[[butan-2-yl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] methanesulfonate Traditional Name: methanesulfonic acid [3-[[(4-methyl-3-nitro-benzoyl)-sec-butyl-amino]methyl]phenyl] ester Formula: C20H24N2O6S MolecularWeight: 420.47936

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)N(CC1=CC(=CC=C1)OS(=O)(=O)C)C(=O)C2=CC(=C(C=C2)C)[N+](=O)[O-]

Isomeric SMILES

CCC(C)N(CC1=CC(=CC=C1)OS(=O)(=O)C)C(=O)C2=CC(=C(C=C2)C)[N+](=O)[O-]

InChI

InChI=1S/C20H24N2O6S/c1-5-15(3)21(13-16-7-6-8-18(11-16)28-29(4,26)27)20(23)17-10-9-14(2)19(12-17)22(24)25/h6-12,15H,5,13H2,1-4H3