N-[2-(1-aminoethyl)phenyl]thiophene-2-sulfonamide

• ChemBase ID: 243224
• Molecular Formular: C12H14N2O2S2
• Molecular Mass: 282.38176
• Monoisotopic Mass: 282.0496697
• SMILES: S(=O)(=O)(c1sccc1)Nc1c(C(N)C)cccc1
• Canonical SMILES: CC(c1ccccc1NS(=O)(=O)c1cccs1)N
• InChI: InChI=1S/C12H14N2O2S2/c1-9(13)10-5-2-3-6-11(10)14-18(15,16)12-7-4-8-17-12/h2-9,14H,13H2,1H3
• InChIKey: PLRJWGSFMWJQHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-aminoethyl)phenyl]thiophene-2-sulfonamide
• IUPAC Traditional name: N-[2-(1-aminoethyl)phenyl]thiophene-2-sulfonamide
• Synonyms: N-[2-(1-aminoethyl)phenyl]thiophene-2-sulfonamide

Database IDs

• MDL Number: MFCD11106637
• PubChem SID: 164299134
• PubChem CID: 43166733

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.25396326
• LogD (pH = 7.4): 1.0455716
• Log P: 1.0645418
• Molar Refractivity: 72.0481 cm^3
• Polarizability: 29.089895 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 6.2733674

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.195

Product Information

• Purity: 95%