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

Systemtic Name: [3-[[butan-2-yl-(4-methyl-3-nitro-phenyl)carbonyl-amino]methyl]phenyl] ethanesulfonate Openeye Name: [3-[[(4-methyl-3-nitro-benzoyl)-sec-butyl-amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic 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] ethanesulfonate Traditional Name: ethanesulfonic acid [3-[[(4-methyl-3-nitro-benzoyl)-sec-butyl-amino]methyl]phenyl] ester Formula: C21H26N2O6S MolecularWeight: 434.50594

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N2O6S/c1-5-16(4)22(21(24)18-11-10-15(3)20(13-18)23(25)26)14-17-8-7-9-19(12-17)29-30(27,28)6-2/h7-13,16H,5-6,14H2,1-4H3