2-amino-N-benzyl-N-ethyl-4-methanesulfonylbutanamide hydrochloride

• ChemBase ID: 246486
• Molecular Formular: C14H23ClN2O3S
• Molecular Mass: 334.86202
• Monoisotopic Mass: 334.11179129
• SMILES: S(=O)(=O)(CCC(C(=O)N(Cc1ccccc1)CC)N)C.Cl
• Canonical SMILES: CCN(C(=O)C(CCS(=O)(=O)C)N)Cc1ccccc1.Cl
• InChI: InChI=1S/C14H22N2O3S.ClH/c1-3-16(11-12-7-5-4-6-8-12)14(17)13(15)9-10-20(2,18)19;/h4-8,13H,3,9-11,15H2,1-2H3;1H
• InChIKey: PBNSRWMCJBJUAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-benzyl-N-ethyl-4-methanesulfonylbutanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-benzyl-N-ethyl-4-methanesulfonylbutanamide hydrochloride
• Synonyms: 2-amino-N-benzyl-N-ethyl-4-methanesulfonylbutanamide hydrochloride

Database IDs

• MDL Number: MFCD23144308
• PubChem SID: 164302396
• PubChem CID: 71758007

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5254295
• LogD (pH = 7.4): -0.88304985
• Log P: -0.4741764
• Molar Refractivity: 80.0719 cm^3
• Polarizability: 31.973467 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.825

Product Information

• Purity: 95%