N,N'-bis(2-methyl-3-nitrophenyl)-N-(2-nitrobenzenesulfonyl)methanimidamide

• ChemBase ID: 85116
• Molecular Formular: C21H17N5O8S
• Molecular Mass: 499.45338
• Monoisotopic Mass: 499.07978353
• SMILES: S(=O)(=O)(c1c(cccc1)[N+](=O)[O-])N(c1cccc(c1C)[N+](=O)[O-])/C=N/c1cccc(c1C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1C)/N=C/N(S(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccc(c1C)[N+](=O)[O-]
• InChI: InChI=1S/C21H17N5O8S/c1-14-16(7-5-10-18(14)24(27)28)22-13-23(17-9-6-11-19(15(17)2)25(29)30)35(33,34)21-12-4-3-8-20(21)26(31)32/h3-13H,1-2H3
• InChIKey: CEZWHZKOKBMPRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(2-methyl-3-nitrophenyl)-N-(2-nitrobenzenesulfonyl)methanimidamide
• IUPAC Traditional name: N,N'-bis(2-methyl-3-nitrophenyl)-N-(2-nitrobenzenesulfonyl)methanimidamide
• Synonyms: N1-(2-methyl-3-nitrophenyl)-N1-{[(2-methyl-3-nitrophenyl)imino]methyl}-2-nitrobenzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00239304
• PubChem SID: 162072232
• PubChem CID: 4986663

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 5.3093686
• LogD (pH = 7.4): 5.3093743
• Log P: 5.309375
• Molar Refractivity: 128.7677 cm^3
• Polarizability: 46.64875 Å^3
• Polar Surface Area: 187.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false