N-cyclopropyl-2-methanesulfonamido-N-[(5-methylthiophen-2-yl)methyl]propanamide

• ChemBase ID: 580208
• Molecular Formular: C13H20N2O3S2
• Molecular Mass: 316.4395
• Monoisotopic Mass: 316.09153451
• SMILES: S(=O)(=O)(NC(C(=O)N(C1CC1)Cc1sc(cc1)C)C)C
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(s1)C)C(NS(=O)(=O)C)C
• InChI: InChI=1S/C13H20N2O3S2/c1-9-4-7-12(19-9)8-15(11-5-6-11)13(16)10(2)14-20(3,17)18/h4,7,10-11,14H,5-6,8H2,1-3H3
• InChIKey: XUFSWRGMLCYPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-methanesulfonamido-N-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC Traditional name: N-cyclopropyl-2-methanesulfonamido-N-[(5-methylthiophen-2-yl)methyl]propanamide
• Synonyms: N~1~-cyclopropyl-N~2~-(methylsulfonyl)-N~1~-[(5-methyl-2-thienyl)methyl]alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.128559
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1243544
• LogD (pH = 7.4): 1.1236453
• Log P: 1.1243634
• Molar Refractivity: 78.9277 cm^3
• Polarizability: 31.343405 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.95
• LOG S: -2.32
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5