2-amino-4-methanesulfonyl-N,N-dimethylbutanamide hydrobromide

• ChemBase ID: 257960
• Molecular Formular: C7H17BrN2O3S
• Molecular Mass: 289.19048
• Monoisotopic Mass: 288.01432541
• SMILES: S(=O)(=O)(CCC(C(=O)N(C)C)N)C.Br
• Canonical SMILES: O=C(C(CCS(=O)(=O)C)N)N(C)C.Br
• InChI: InChI=1S/C7H16N2O3S.BrH/c1-9(2)7(10)6(8)4-5-13(3,11)12;/h6H,4-5,8H2,1-3H3;1H
• InChIKey: PPXYIGUXJYWJAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methanesulfonyl-N,N-dimethylbutanamide hydrobromide
• IUPAC Traditional name: 2-amino-4-methanesulfonyl-N,N-dimethylbutanamide hydrobromide
• Synonyms: 2-amino-N,N-dimethyl-4-(methylsulfonyl)butanamide hydrobromide

Database IDs

• MDL Number: MFCD11505585
• PubChem SID: 164313870
• PubChem CID: 42948602

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.607596
• LogD (pH = 7.4): -2.9649382
• Log P: -2.5554576
• Molar Refractivity: 50.7107 cm^3
• Polarizability: 20.604013 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.058

Product Information

• Purity: 95%