4-chloro-N-(4-nitrophenyl)butane-1-sulfonamide

• ChemBase ID: 79029
• Molecular Formular: C10H13ClN2O4S
• Molecular Mass: 292.73922
• Monoisotopic Mass: 292.02845559
• SMILES: S(=O)(=O)(Nc1ccc(cc1)[N+](=O)[O-])CCCCCl
• Canonical SMILES: ClCCCCS(=O)(=O)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H13ClN2O4S/c11-7-1-2-8-18(16,17)12-9-3-5-10(6-4-9)13(14)15/h3-6,12H,1-2,7-8H2
• InChIKey: GWBYZSOJKKIYGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(4-nitrophenyl)butane-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-(4-nitrophenyl)butane-1-sulfonamide
• Synonyms: N1-(4-nitrophenyl)-4-chlorobutane-1-sulphonamide

Database IDs

• MDL Number: MFCD00828765
• PubChem SID: 162043792
• PubChem CID: 2774600

CALCULATED PROPERTIES

• Acid pKa: 8.250601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6796881
• LogD (pH = 7.4): 1.6299933
• Log P: 1.6803707
• Molar Refractivity: 69.043 cm^3
• Polarizability: 26.843597 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true