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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H23ClN2O6S/c1-4-14(3)22(20(24)16-9-10-18(21)19(12-16)23(25)26)13-15-7-6-8-17(11-15)29-30(27,28)5-2/h6-12,14H,4-5,13H2,1-3H3