N-(4,5-dihydro-1H-imidazol-2-yl)thiophene-2-sulfonamide

• ChemBase ID: 252329
• Molecular Formular: C7H9N3O2S2
• Molecular Mass: 231.29526
• Monoisotopic Mass: 231.01361854
• SMILES: S(=O)(=O)(NC1=NCCN1)c1sccc1
• Canonical SMILES: O=S(=O)(c1cccs1)NC1=NCCN1
• InChI: InChI=1S/C7H9N3O2S2/c11-14(12,6-2-1-5-13-6)10-7-8-3-4-9-7/h1-2,5H,3-4H2,(H2,8,9,10)
• InChIKey: KBFYUQWUGBNLGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,5-dihydro-1H-imidazol-2-yl)thiophene-2-sulfonamide
• IUPAC Traditional name: N-(4,5-dihydro-1H-imidazol-2-yl)thiophene-2-sulfonamide
• Synonyms: N-4,5-dihydro-1H-imidazol-2-ylthiophene-2-sulfonamide

Database IDs

• MDL Number: MFCD08444289
• PubChem SID: 164308239
• PubChem CID: 2370820

CALCULATED PROPERTIES

• Acid pKa: 8.391191
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3223251
• LogD (pH = 7.4): 0.538915
• Log P: 0.58036596
• Molar Refractivity: 52.6057 cm^3
• Polarizability: 21.08685 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.66

Product Information

• Purity: 95%