5-(azepane-1-sulfonyl)-2-(2,2,2-trifluoroethoxy)aniline

• ChemBase ID: 229934
• Molecular Formular: C14H19F3N2O3S
• Molecular Mass: 352.3724696
• Monoisotopic Mass: 352.10684814
• SMILES: S(=O)(=O)(c1cc(c(OCC(F)(F)F)cc1)N)N1CCCCCC1
• Canonical SMILES: Nc1cc(ccc1OCC(F)(F)F)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C14H19F3N2O3S/c15-14(16,17)10-22-13-6-5-11(9-12(13)18)23(20,21)19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8,10,18H2
• InChIKey: RATLPTXFDUAEJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-sulfonyl)-2-(2,2,2-trifluoroethoxy)aniline
• IUPAC Traditional name: 5-(azepane-1-sulfonyl)-2-(2,2,2-trifluoroethoxy)aniline
• Synonyms: 5-(Azepane-1-sulfonyl)-2-(2,2,2-trifluoro-ethoxy)-phenylamine

Database IDs

• MDL Number: MFCD03655926
• PubChem SID: 164285844
• PubChem CID: 3688661

CALCULATED PROPERTIES

• Acid pKa: 19.855808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2898316
• LogD (pH = 7.4): 2.2900596
• Log P: 2.2900624
• Molar Refractivity: 81.366 cm^3
• Polarizability: 30.849796 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.883

Product Information

• Purity: 95%