N-(2-amino-2-phenylethyl)thiophene-2-sulfonamide hydrochloride

• ChemBase ID: 243196
• Molecular Formular: C12H15ClN2O2S2
• Molecular Mass: 318.8427
• Monoisotopic Mass: 318.02634741
• SMILES: S(=O)(=O)(c1sccc1)NCC(c1ccccc1)N.Cl
• Canonical SMILES: NC(c1ccccc1)CNS(=O)(=O)c1cccs1.Cl
• InChI: InChI=1S/C12H14N2O2S2.ClH/c13-11(10-5-2-1-3-6-10)9-14-18(15,16)12-7-4-8-17-12;/h1-8,11,14H,9,13H2;1H
• InChIKey: BLILSYIFENEZGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-2-phenylethyl)thiophene-2-sulfonamide hydrochloride
• IUPAC Traditional name: N-(2-amino-2-phenylethyl)thiophene-2-sulfonamide hydrochloride
• Synonyms: N-(2-amino-2-phenylethyl)thiophene-2-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD22578616
• PubChem SID: 164299106
• PubChem CID: 71757196

CALCULATED PROPERTIES

• Acid pKa: 9.012724
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0585928
• LogD (pH = 7.4): 0.4416977
• Log P: 1.264263
• Molar Refractivity: 71.6109 cm^3
• Polarizability: 29.09742 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.821

Product Information

• Purity: 95%