2-amino-4-methanesulfonyl-N-methyl-N-(thiophen-2-ylmethyl)butanamide hydrochloride

• ChemBase ID: 246484
• Molecular Formular: C11H19ClN2O3S2
• Molecular Mass: 326.86316
• Monoisotopic Mass: 326.05256216
• SMILES: S(=O)(=O)(CCC(C(=O)N(Cc1sccc1)C)N)C.Cl
• Canonical SMILES: O=C(N(Cc1cccs1)C)C(CCS(=O)(=O)C)N.Cl
• InChI: InChI=1S/C11H18N2O3S2.ClH/c1-13(8-9-4-3-6-17-9)11(14)10(12)5-7-18(2,15)16;/h3-4,6,10H,5,7-8,12H2,1-2H3;1H
• InChIKey: QQWDCYSJLOYOST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144307
• PubChem SID: 164302394
• PubChem CID: 71758006

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9696238
• LogD (pH = 7.4): -1.3271599
• Log P: -0.918103
• Molar Refractivity: 72.2132 cm^3
• Polarizability: 28.846968 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.708

Product Information

• Purity: 95%