2-amino-N-(cyclobutylmethyl)ethane-1-sulfonamide hydrochloride

• ChemBase ID: 272858
• Molecular Formular: C7H17ClN2O2S
• Molecular Mass: 228.74008
• Monoisotopic Mass: 228.06992647
• SMILES: S(=O)(=O)(NCC1CCC1)CCN.Cl
• Canonical SMILES: NCCS(=O)(=O)NCC1CCC1.Cl
• InChI: InChI=1S/C7H16N2O2S.ClH/c8-4-5-12(10,11)9-6-7-2-1-3-7;/h7,9H,1-6,8H2;1H
• InChIKey: HPPMSHXHBKJLAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(cyclobutylmethyl)ethane-1-sulfonamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(cyclobutylmethyl)ethanesulfonamide hydrochloride
• Synonyms: 2-amino-N-(cyclobutylmethyl)ethane-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD18483198
• PubChem SID: 164328768
• PubChem CID: 54592680

CALCULATED PROPERTIES

• Acid pKa: 11.156801
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4200552
• LogD (pH = 7.4): -1.8136524
• Log P: -0.7312221
• Molar Refractivity: 47.5802 cm^3
• Polarizability: 19.764751 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.356

Product Information

• Purity: 95%