bis(azanyl)methylidene-[4-[3-(4-bromanylpyrazol-1-yl)propanoylamino]phenyl]sulfonyl-azanium

Systemtic Name: bis(azanyl)methylidene-[4-[3-(4-bromanylpyrazol-1-yl)propanoylamino]phenyl]sulfonyl-azanium Openeye Name: [4-[3-(4-bromopyrazol-1-yl)propanoylamino]phenyl]sulfonyl-(diaminomethylene)ammonium CAS Name: [4-[[3-(4-bromo-1-pyrazolyl)-1-oxopropyl]amino]phenyl]sulfonyl-(diaminomethylidene)ammonium IUPAC Name: [4-[3-(4-bromopyrazol-1-yl)propanoylamino]phenyl]sulfonyl-(diaminomethylidene)azanium Traditional Name: [4-[3-(4-bromopyrazol-1-yl)propanoylamino]phenyl]sulfonyl-(diaminomethylene)ammonium Formula: C13H16BrN6O3S+ MolecularWeight: 416.27354

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1NC(=O)CCN2C=C(C=N2)Br)S(=O)(=O)[NH+]=C(N)N

Isomeric SMILES

C1=CC(=CC=C1NC(=O)CCN2C=C(C=N2)Br)S(=O)(=O)[NH+]=C(N)N

InChI

InChI=1S/C13H15BrN6O3S/c14-9-7-17-20(8-9)6-5-12(21)18-10-1-3-11(4-2-10)24(22,23)19-13(15)16/h1-4,7-8H,5-6H2,(H,18,21)(H4,15,16,19)/p+1