2-[[4-[[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]carbonylamino]phenyl]sulfonylamino]ethanoic acid

Systemtic Name: 2-[[4-[[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]carbonylamino]phenyl]sulfonylamino]ethanoic acid Openeye Name: 2-[[4-[(4-isopentylsulfanyl-3-nitro-benzoyl)amino]phenyl]sulfonylamino]acetic acid CAS Name: 2-[[4-[[[4-(3-methylbutylthio)-3-nitrophenyl]-oxomethyl]amino]phenyl]sulfonylamino]acetic acid IUPAC Name: 2-[[4-[[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]amino]phenyl]sulfonylamino]acetic acid Traditional Name: 2-[[4-[[4-(isoamylthio)-3-nitro-benzoyl]amino]phenyl]sulfonylamino]acetic acid Formula: C20H23N3O7S2 MolecularWeight: 481.54252

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NCC(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC(C)CCSC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NCC(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O7S2/c1-13(2)9-10-31-18-8-3-14(11-17(18)23(27)28)20(26)22-15-4-6-16(7-5-15)32(29,30)21-12-19(24)25/h3-8,11,13,21H,9-10,12H2,1-2H3,(H,22,26)(H,24,25)