[4-[[3-methylbutyl-(4-methyl-3-nitro-phenyl)carbonyl-amino]methyl]phenyl] methanesulfonate

Systemtic Name: [4-[[3-methylbutyl-(4-methyl-3-nitro-phenyl)carbonyl-amino]methyl]phenyl] methanesulfonate Openeye Name: [4-[[isopentyl-(4-methyl-3-nitro-benzoyl)amino]methyl]phenyl] methanesulfonate CAS Name: methanesulfonic acid [4-[[3-methylbutyl-[(4-methyl-3-nitrophenyl)-oxomethyl]amino]methyl]phenyl] ester IUPAC Name: [4-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] methanesulfonate Traditional Name: methanesulfonic acid [4-[[isoamyl-(4-methyl-3-nitro-benzoyl)amino]methyl]phenyl] ester Formula: C21H26N2O6S MolecularWeight: 434.50594

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)N(CCC(C)C)CC2=CC=C(C=C2)OS(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)N(CCC(C)C)CC2=CC=C(C=C2)OS(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C21H26N2O6S/c1-15(2)11-12-22(14-17-6-9-19(10-7-17)29-30(4,27)28)21(24)18-8-5-16(3)20(13-18)23(25)26/h5-10,13,15H,11-12,14H2,1-4H3