5-(azepane-1-sulfonyl)-2-methoxyaniline

• ChemBase ID: 231421
• Molecular Formular: C13H20N2O3S
• Molecular Mass: 284.3745
• Monoisotopic Mass: 284.11946351
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)N)N1CCCCCC1
• Canonical SMILES: COc1ccc(cc1N)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C13H20N2O3S/c1-18-13-7-6-11(10-12(13)14)19(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9,14H2,1H3
• InChIKey: XFSQZKURNBFQQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-sulfonyl)-2-methoxyaniline
• IUPAC Traditional name: 5-(azepane-1-sulfonyl)-2-methoxyaniline
• Synonyms: 5-(Azepane-1-sulfonyl)-2-methoxy-phenylamine

Database IDs

• MDL Number: MFCD03968072
• PubChem SID: 164287331
• PubChem CID: 3273476

CALCULATED PROPERTIES

• Acid pKa: 19.96068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3345515
• LogD (pH = 7.4): 1.334961
• Log P: 1.3349663
• Molar Refractivity: 75.9159 cm^3
• Polarizability: 29.602785 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 119°C
• Hydrophobicity(logP): 2.595

Product Information

• Purity: 95%