2-amino-4-methanesulfonyl-N-methyl-N-(pyridin-3-ylmethyl)butanamide dihydrochloride

• ChemBase ID: 246645
• Molecular Formular: C12H21Cl2N3O3S
• Molecular Mass: 358.28444
• Monoisotopic Mass: 357.06806791
• SMILES: S(=O)(=O)(CCC(C(=O)N(Cc1cnccc1)C)N)C.Cl.Cl
• Canonical SMILES: O=C(N(Cc1cccnc1)C)C(CCS(=O)(=O)C)N.Cl.Cl
• InChI: InChI=1S/C12H19N3O3S.2ClH/c1-15(9-10-4-3-6-14-8-10)12(16)11(13)5-7-19(2,17)18;;/h3-4,6,8,11H,5,7,9,13H2,1-2H3;2*1H
• InChIKey: IIQMIBOMAQMHCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methanesulfonyl-N-methyl-N-(pyridin-3-ylmethyl)butanamide dihydrochloride
• IUPAC Traditional name: 2-amino-4-methanesulfonyl-N-methyl-N-(pyridin-3-ylmethyl)butanamide dihydrochloride
• Synonyms: 2-amino-4-methanesulfonyl-N-methyl-N-(pyridin-3-ylmethyl)butanamide dihydrochloride

Database IDs

• PubChem SID: 164302555
• PubChem CID: 71758041

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.172475
• LogD (pH = 7.4): -2.4587324
• Log P: -2.0486567
• Molar Refractivity: 73.1664 cm^3
• Polarizability: 29.261303 Å^3
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.851

Product Information

• Purity: 95%