N-(2-aminoethyl)-2,5-dimethylthiophene-3-sulfonamide hydrochloride

• ChemBase ID: 241240
• Molecular Formular: C8H15ClN2O2S2
• Molecular Mass: 270.7999
• Monoisotopic Mass: 270.02634741
• SMILES: c1(S(=O)(=O)NCCN)c(sc(c1)C)C.Cl
• Canonical SMILES: NCCNS(=O)(=O)c1cc(sc1C)C.Cl
• InChI: InChI=1S/C8H14N2O2S2.ClH/c1-6-5-8(7(2)13-6)14(11,12)10-4-3-9;/h5,10H,3-4,9H2,1-2H3;1H
• InChIKey: LHMHQQWDRQYUDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-2,5-dimethylthiophene-3-sulfonamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-2,5-dimethylthiophene-3-sulfonamide hydrochloride
• Synonyms: N-(2-aminoethyl)-2,5-dimethylthiophene-3-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD22421836
• PubChem SID: 164297150
• PubChem CID: 71756742

CALCULATED PROPERTIES

• Acid pKa: 9.940052
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8560468
• LogD (pH = 7.4): -0.6348793
• Log P: 0.6652378
• Molar Refractivity: 58.2808 cm^3
• Polarizability: 23.069067 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.331

Product Information

• Purity: 95%