2-amino-N-tert-butylethane-1-sulfonamide hydrochloride

• ChemBase ID: 256015
• Molecular Formular: C6H17ClN2O2S
• Molecular Mass: 216.72938
• Monoisotopic Mass: 216.06992647
• SMILES: S(=O)(=O)(NC(C)(C)C)CCN.Cl
• Canonical SMILES: NCCS(=O)(=O)NC(C)(C)C.Cl
• InChI: InChI=1S/C6H16N2O2S.ClH/c1-6(2,3)8-11(9,10)5-4-7;/h8H,4-5,7H2,1-3H3;1H
• InChIKey: ATLVYKXFLLXPEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-tert-butylethane-1-sulfonamide hydrochloride
• IUPAC Traditional name: 2-amino-N-tert-butylethanesulfonamide hydrochloride
• Synonyms: 2-amino-N-(tert-butyl)ethanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD10686718
• PubChem SID: 164311925
• PubChem CID: 12458645

CALCULATED PROPERTIES

• Acid pKa: 12.1374035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5913858
• LogD (pH = 7.4): -1.9849353
• Log P: -0.9024084
• Molar Refractivity: 44.8428 cm^3
• Polarizability: 18.648598 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 0.061

Product Information

• Purity: 95%