3,8-dimethyl-5-(propan-2-yl)azulene-1-sulfonamide

• ChemBase ID: 286154
• Molecular Formular: C15H19NO2S
• Molecular Mass: 277.38186
• Monoisotopic Mass: 277.11364985
• SMILES: c1(S(=O)(=O)N)c2c(cc(ccc2C)C(C)C)c(c1)C
• Canonical SMILES: CC(c1ccc(c2c(c1)c(C)cc2S(=O)(=O)N)C)C
• InChI: InChI=1S/C15H19NO2S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9H,1-4H3,(H2,16,17,18)
• InChIKey: JBKXNXHWYBXRPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,8-dimethyl-5-(propan-2-yl)azulene-1-sulfonamide
• IUPAC Traditional name: 5-isopropyl-3,8-dimethylazulene-1-sulfonamide
• Synonyms: 3,8-dimethyl-5-(propan-2-yl)azulene-1-sulfonamide

Database IDs

• MDL Number: MFCD21602723
• PubChem SID: 180671685
• PubChem CID: 73994816

CALCULATED PROPERTIES

• Acid pKa: 10.090527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8405955
• LogD (pH = 7.4): 3.8398216
• Log P: 3.8406053
• Molar Refractivity: 78.9393 cm^3
• Polarizability: 32.0943 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.904

Product Information

• Purity: 95%