3-[[4-(butylamino)-3-nitro-phenyl]sulfonylamino]propanoate

Systemtic Name: 3-[[4-(butylamino)-3-nitro-phenyl]sulfonylamino]propanoate Openeye Name: 3-[[4-(butylamino)-3-nitro-phenyl]sulfonylamino]propanoate CAS Name: 3-[[4-(butylamino)-3-nitrophenyl]sulfonylamino]propanoate IUPAC Name: 3-[[4-(butylamino)-3-nitrophenyl]sulfonylamino]propanoate Traditional Name: 3-[[4-(butylamino)-3-nitro-phenyl]sulfonylamino]propionate Formula: C13H18N3O6S- MolecularWeight: 344.36352

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC1=C(C=C(C=C1)S(=O)(=O)NCCC(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCCCNC1=C(C=C(C=C1)S(=O)(=O)NCCC(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C13H19N3O6S/c1-2-3-7-14-11-5-4-10(9-12(11)16(19)20)23(21,22)15-8-6-13(17)18/h4-5,9,14-15H,2-3,6-8H2,1H3,(H,17,18)/p-1