N-(2-aminoethyl)thiophene-2-sulfonamide hydrochloride

• ChemBase ID: 241555
• Molecular Formular: C6H11ClN2O2S2
• Molecular Mass: 242.74674
• Monoisotopic Mass: 241.99504728
• SMILES: S(=O)(=O)(c1sccc1)NCCN.Cl
• Canonical SMILES: NCCNS(=O)(=O)c1cccs1.Cl
• InChI: InChI=1S/C6H10N2O2S2.ClH/c7-3-4-8-12(9,10)6-2-1-5-11-6;/h1-2,5,8H,3-4,7H2;1H
• InChIKey: YJOZGENYKITSBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22421900
• PubChem SID: 164297465
• PubChem CID: 71756813

CALCULATED PROPERTIES

• Acid pKa: 8.700757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9647214
• LogD (pH = 7.4): -1.6961455
• Log P: -0.65255433
• Molar Refractivity: 47.3281 cm^3
• Polarizability: 19.576746 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.333

Product Information

• Purity: 95%