N-methyl-3-(N-methylmethanesulfonamido)-N-[(3-methylthiophen-2-yl)methyl]propanamide

• ChemBase ID: 545731
• Molecular Formular: C12H20N2O3S2
• Molecular Mass: 304.4288
• Monoisotopic Mass: 304.09153451
• SMILES: S(=O)(=O)(N(CCC(=O)N(Cc1c(ccs1)C)C)C)C
• Canonical SMILES: O=C(N(Cc1sccc1C)C)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H20N2O3S2/c1-10-6-8-18-11(10)9-13(2)12(15)5-7-14(3)19(4,16)17/h6,8H,5,7,9H2,1-4H3
• InChIKey: IYQUGXBZIFEXTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(N-methylmethanesulfonamido)-N-[(3-methylthiophen-2-yl)methyl]propanamide
• IUPAC Traditional name: N-methyl-3-(N-methylmethanesulfonamido)-N-[(3-methylthiophen-2-yl)methyl]propanamide
• Synonyms: N~1~,N~3~-dimethyl-N~3~-(methylsulfonyl)-N~1~-[(3-methyl-2-thienyl)methyl]-beta-alaninamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.41828403
• LogD (pH = 7.4): 0.41828406
• Log P: 0.41828406
• Molar Refractivity: 76.8036 cm^3
• Polarizability: 30.223757 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.09
• LOG S: -2.35
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5