2-amino-N-(propan-2-yl)ethane-1-sulfonamide hydrochloride

• ChemBase ID: 265637
• Molecular Formular: C5H15ClN2O2S
• Molecular Mass: 202.7028
• Monoisotopic Mass: 202.05427641
• SMILES: S(=O)(=O)(NC(C)C)CCN.Cl
• Canonical SMILES: NCCS(=O)(=O)NC(C)C.Cl
• InChI: InChI=1S/C5H14N2O2S.ClH/c1-5(2)7-10(8,9)4-3-6;/h5,7H,3-4,6H2,1-2H3;1H
• InChIKey: LGEZQXPXEFXKPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(propan-2-yl)ethane-1-sulfonamide hydrochloride
• IUPAC Traditional name: 2-amino-N-isopropylethanesulfonamide hydrochloride
• Synonyms: 2-amino-N-(propan-2-yl)ethane-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD14705811
• PubChem SID: 164321547
• PubChem CID: 47002472

CALCULATED PROPERTIES

• Acid pKa: 12.185521
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8719656
• LogD (pH = 7.4): -2.265517
• Log P: -1.1829851
• Molar Refractivity: 40.2046 cm^3
• Polarizability: 16.818632 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): -0.338

Product Information

• Purity: 95%