N-(2-amino-2-phenylethyl)-2,5-dimethylthiophene-3-sulfonamide hydrochloride

• ChemBase ID: 242892
• Molecular Formular: C14H19ClN2O2S2
• Molecular Mass: 346.89586
• Monoisotopic Mass: 346.05764754
• SMILES: c1(S(=O)(=O)NCC(c2ccccc2)N)c(sc(c1)C)C.Cl
• Canonical SMILES: Cc1sc(c(c1)S(=O)(=O)NCC(c1ccccc1)N)C.Cl
• InChI: InChI=1S/C14H18N2O2S2.ClH/c1-10-8-14(11(2)19-10)20(17,18)16-9-13(15)12-6-4-3-5-7-12;/h3-8,13,16H,9,15H2,1-2H3;1H
• InChIKey: ILDKDHKYNHLTBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578537
• PubChem SID: 164298802
• PubChem CID: 71757105

CALCULATED PROPERTIES

• Acid pKa: 9.891319
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.053979244
• LogD (pH = 7.4): 1.5466467
• Log P: 2.6384315
• Molar Refractivity: 82.5636 cm^3
• Polarizability: 32.60631 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.819

Product Information

• Purity: 95%