4-chloro-N-[methoxy(4-nitrophenyl)-λ4-sulfanylidene]benzene-1-sulfonamide

• ChemBase ID: 126457
• Molecular Formular: C13H11ClN2O5S2
• Molecular Mass: 374.81984
• Monoisotopic Mass: 373.97979114
• SMILES: O=[N+]([O-])c1ccc(cc1)/S(=N\S(=O)(=O)c1ccc(cc1)Cl)/OC
• Canonical SMILES: CO/S(=N/S(=O)(=O)c1ccc(cc1)Cl)/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H11ClN2O5S2/c1-21-22(12-6-4-11(5-7-12)16(17)18)15-23(19,20)13-8-2-10(14)3-9-13/h2-9H,1H3
• InChIKey: GIFNUYPIOIDEGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[methoxy(4-nitrophenyl)-λ^4-sulfanylidene]benzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-[methoxy(4-nitrophenyl)-λ^4-sulfanylidene]benzenesulfonamide
• Synonyms: CCG-4986

Database IDs

• PubChem SID: 162220791
• PubChem CID: 5506256; 1328227
• Wikipedia Title: CCG-4986

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0170913
• LogD (pH = 7.4): 3.0170913
• Log P: 3.0170913
• Molar Refractivity: 88.9889 cm^3
• Polarizability: 34.726727 Å^3
• Polar Surface Area: 101.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true