N,2,3,5,6-pentamethylbenzene-1-sulfonamide

• ChemBase ID: 250949
• Molecular Formular: C11H17NO2S
• Molecular Mass: 227.32318
• Monoisotopic Mass: 227.09799979
• SMILES: S(=O)(=O)(c1c(c(cc(c1C)C)C)C)NC
• Canonical SMILES: CNS(=O)(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C11H17NO2S/c1-7-6-8(2)10(4)11(9(7)3)15(13,14)12-5/h6,12H,1-5H3
• InChIKey: JXXRBRJCPVUEKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,3,5,6-pentamethylbenzene-1-sulfonamide
• IUPAC Traditional name: N,2,3,5,6-pentamethylbenzenesulfonamide
• Synonyms: N,2,3,5,6-pentamethylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD06042344
• PubChem SID: 164306859
• PubChem CID: 2118777

CALCULATED PROPERTIES

• Acid pKa: 10.662303
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8566356
• LogD (pH = 7.4): 2.856428
• Log P: 2.8566382
• Molar Refractivity: 63.2774 cm^3
• Polarizability: 24.50239 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.817

Product Information

• Purity: 95%