[3-[[(2-chloranyl-4-nitro-phenyl)carbonyl-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate

Systemtic Name: [3-[[(2-chloranyl-4-nitro-phenyl)carbonyl-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate Openeye Name: [3-[[(2-chloro-4-nitro-benzoyl)-isobutyl-amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [3-[[[(2-chloro-4-nitrophenyl)-oxomethyl]-(2-methylpropyl)amino]methyl]phenyl] ester IUPAC Name: [3-[[(2-chloro-4-nitrobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [3-[[(2-chloro-4-nitro-benzoyl)-isobutyl-amino]methyl]phenyl] ester Formula: C20H23ClN2O6S MolecularWeight: 454.92442

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H23ClN2O6S/c1-4-30(27,28)29-17-7-5-6-15(10-17)13-22(12-14(2)3)20(24)18-9-8-16(23(25)26)11-19(18)21/h5-11,14H,4,12-13H2,1-3H3