N-cycloheptyl-2,4,6-trimethylbenzene-1-sulfonamide

• ChemBase ID: 250959
• Molecular Formular: C16H25NO2S
• Molecular Mass: 295.4402
• Monoisotopic Mass: 295.16060005
• SMILES: S(=O)(=O)(c1c(cc(cc1C)C)C)NC1CCCCCC1
• Canonical SMILES: Cc1cc(C)cc(c1S(=O)(=O)NC1CCCCCC1)C
• InChI: InChI=1S/C16H25NO2S/c1-12-10-13(2)16(14(3)11-12)20(18,19)17-15-8-6-4-5-7-9-15/h10-11,15,17H,4-9H2,1-3H3
• InChIKey: ARNMPSRYBDZPRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-2,4,6-trimethylbenzene-1-sulfonamide
• IUPAC Traditional name: N-cycloheptyl-2,4,6-trimethylbenzenesulfonamide
• Synonyms: N-cycloheptyl-2,4,6-trimethylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD01115697
• PubChem SID: 164306869
• PubChem CID: 2466479

CALCULATED PROPERTIES

• Acid pKa: 10.812291
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5870543
• LogD (pH = 7.4): 4.586907
• Log P: 4.587056
• Molar Refractivity: 83.8514 cm^3
• Polarizability: 33.055157 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.008

Product Information

• Purity: 95%