[4-[(3-methylbutanoylamino)carbamoyl]phenyl] 3-nitrobenzenesulfonate

Systemtic Name: [4-[(3-methylbutanoylamino)carbamoyl]phenyl] 3-nitrobenzenesulfonate Openeye Name: [4-[(3-methylbutanoylamino)carbamoyl]phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [4-[[(3-methyl-1-oxobutyl)hydrazo]-oxomethyl]phenyl] ester IUPAC Name: [4-[(3-methylbutanoylamino)carbamoyl]phenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [4-[(isovalerylamino)carbamoyl]phenyl] ester Formula: C18H19N3O7S MolecularWeight: 421.42436

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H19N3O7S/c1-12(2)10-17(22)19-20-18(23)13-6-8-15(9-7-13)28-29(26,27)16-5-3-4-14(11-16)21(24)25/h3-9,11-12H,10H2,1-2H3,(H,19,22)(H,20,23)