2-amino-4-methanesulfonyl-N-methyl-N-(oxan-4-yl)butanamide hydrochloride

• ChemBase ID: 246843
• Molecular Formular: C11H23ClN2O4S
• Molecular Mass: 314.82932
• Monoisotopic Mass: 314.10670591
• SMILES: C(=O)(N(C1CCOCC1)C)C(CCS(=O)(=O)C)N.Cl
• Canonical SMILES: NC(C(=O)N(C1CCOCC1)C)CCS(=O)(=O)C.Cl
• InChI: InChI=1S/C11H22N2O4S.ClH/c1-13(9-3-6-17-7-4-9)11(14)10(12)5-8-18(2,15)16;/h9-10H,3-8,12H2,1-2H3;1H
• InChIKey: SGMKXHPSKMZMIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methanesulfonyl-N-methyl-N-(oxan-4-yl)butanamide hydrochloride
• IUPAC Traditional name: 2-amino-4-methanesulfonyl-N-methyl-N-(oxan-4-yl)butanamide hydrochloride
• Synonyms: 2-amino-4-methanesulfonyl-N-methyl-N-(oxan-4-yl)butanamide hydrochloride

Database IDs

• PubChem SID: 164302753
• PubChem CID: 71758086

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.6458383
• LogD (pH = 7.4): -3.0033598
• Log P: -2.5942714
• Molar Refractivity: 69.1862 cm^3
• Polarizability: 27.940058 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.426

Product Information

• Purity: 95%