4-[4-(azepane-1-sulfonyl)phenyl]-1,3-thiazol-2-amine

• ChemBase ID: 258205
• Molecular Formular: C15H19N3O2S2
• Molecular Mass: 337.46026
• Monoisotopic Mass: 337.09186886
• SMILES: S(=O)(=O)(N1CCCCCC1)c1ccc(c2nc(sc2)N)cc1
• Canonical SMILES: Nc1scc(n1)c1ccc(cc1)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C15H19N3O2S2/c16-15-17-14(11-21-15)12-5-7-13(8-6-12)22(19,20)18-9-3-1-2-4-10-18/h5-8,11H,1-4,9-10H2,(H2,16,17)
• InChIKey: JBALZLYWDDUEAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(azepane-1-sulfonyl)phenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[4-(azepane-1-sulfonyl)phenyl]-1,3-thiazol-2-amine
• Synonyms: 4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD07673083
• PubChem SID: 164314115
• PubChem CID: 8878294

CALCULATED PROPERTIES

• Acid pKa: 16.69141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8536012
• LogD (pH = 7.4): 2.8685617
• Log P: 2.868756
• Molar Refractivity: 88.8986 cm^3
• Polarizability: 35.777645 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 3.29

Product Information

• Purity: 95%