2-amino-N-cyclohexylethane-1-sulfonamide hydrochloride

• ChemBase ID: 30225
• Molecular Formular: C8H19ClN2O2S
• Molecular Mass: 242.76666
• Monoisotopic Mass: 242.08557654
• SMILES: S(=O)(=O)(NC1CCCCC1)CCN.Cl
• Canonical SMILES: NCCS(=O)(=O)NC1CCCCC1.Cl
• InChI: InChI=1S/C8H18N2O2S.ClH/c9-6-7-13(11,12)10-8-4-2-1-3-5-8;/h8,10H,1-7,9H2;1H
• InChIKey: DPTQVQVBUAXYQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-cyclohexylethane-1-sulfonamide hydrochloride
• IUPAC Traditional name: 2-amino-N-cyclohexylethanesulfonamide hydrochloride
• Synonyms: 2-Amino-ethanesulfonic acid cyclohexylamide hydrochloride; 2-amino-N-cyclohexylethanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD10666944
• PubChem SID: 160993532
• PubChem CID: 16188493

CALCULATED PROPERTIES

• Acid pKa: 11.388579
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8459637
• LogD (pH = 7.4): -1.2395489
• Log P: -0.1570975
• Molar Refractivity: 52.0514 cm^3
• Polarizability: 21.597046 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.855

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%