[5-[[butan-2-yl-(4-nitrophenyl)carbonyl-amino]methyl]-2-methoxy-phenyl] 4-fluoranylbenzenesulfonate

Systemtic Name: [5-[[butan-2-yl-(4-nitrophenyl)carbonyl-amino]methyl]-2-methoxy-phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [2-methoxy-5-[[(4-nitrobenzoyl)-sec-butyl-amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [5-[[butan-2-yl-[(4-nitrophenyl)-oxomethyl]amino]methyl]-2-methoxyphenyl] ester IUPAC Name: [5-[[butan-2-yl-(4-nitrobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [2-methoxy-5-[[(4-nitrobenzoyl)-sec-butyl-amino]methyl]phenyl] ester Formula: C25H25FN2O7S MolecularWeight: 516.538603

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)N(CC1=CC(=C(C=C1)OC)OS(=O)(=O)C2=CC=C(C=C2)F)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CCC(C)N(CC1=CC(=C(C=C1)OC)OS(=O)(=O)C2=CC=C(C=C2)F)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C25H25FN2O7S/c1-4-17(2)27(25(29)19-6-10-21(11-7-19)28(30)31)16-18-5-14-23(34-3)24(15-18)35-36(32,33)22-12-8-20(26)9-13-22/h5-15,17H,4,16H2,1-3H3