2-methanesulfonamido-N-methyl-N-(thiophen-3-ylmethyl)propanamide

• ChemBase ID: 478958
• Molecular Formular: C10H16N2O3S2
• Molecular Mass: 276.37564
• Monoisotopic Mass: 276.06023438
• SMILES: S(=O)(=O)(NC(C(=O)N(Cc1cscc1)C)C)C
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)N(Cc1cscc1)C
• InChI: InChI=1S/C10H16N2O3S2/c1-8(11-17(3,14)15)10(13)12(2)6-9-4-5-16-7-9/h4-5,7-8,11H,6H2,1-3H3
• InChIKey: IRSDTTBUWRBLCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamido-N-methyl-N-(thiophen-3-ylmethyl)propanamide
• IUPAC Traditional name: 2-methanesulfonamido-N-methyl-N-(thiophen-3-ylmethyl)propanamide
• Synonyms: N~1~-methyl-N~2~-(methylsulfonyl)-N~1~-(3-thienylmethyl)alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.144322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11951004
• LogD (pH = 7.4): -0.12019385
• Log P: -0.119501315
• Molar Refractivity: 66.8761 cm^3
• Polarizability: 26.647898 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.12
• LOG S: -2.63
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4