3,4-dimethyl-N-(3-nitrophenyl)benzene-1-sulfonamide

• ChemBase ID: 253259
• Molecular Formular: C14H14N2O4S
• Molecular Mass: 306.33696
• Monoisotopic Mass: 306.06742794
• SMILES: S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)S(=O)(=O)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C14H14N2O4S/c1-10-6-7-14(8-11(10)2)21(19,20)15-12-4-3-5-13(9-12)16(17)18/h3-9,15H,1-2H3
• InChIKey: FFJQUMSWYLQNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-N-(3-nitrophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3,4-dimethyl-N-(3-nitrophenyl)benzenesulfonamide
• Synonyms: 3,4-dimethyl-N-(3-nitrophenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD04574804
• PubChem SID: 164309169
• PubChem CID: 2696892

CALCULATED PROPERTIES

• Acid pKa: 7.7783103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4257169
• LogD (pH = 7.4): 3.2961578
• Log P: 3.427738
• Molar Refractivity: 80.2973 cm^3
• Polarizability: 30.615507 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.691

Product Information

• Purity: 95%