N,N-dimethyl-2-{[4-methyl-4-(methylsulfanyl)pentan-2-yl]amino}ethane-1-sulfonamide

• ChemBase ID: 414805
• Molecular Formular: C11H26N2O2S2
• Molecular Mass: 282.46634
• Monoisotopic Mass: 282.14357008
• SMILES: S(=O)(=O)(N(C)C)CCNC(CC(SC)(C)C)C
• Canonical SMILES: CSC(CC(NCCS(=O)(=O)N(C)C)C)(C)C
• InChI: InChI=1S/C11H26N2O2S2/c1-10(9-11(2,3)16-6)12-7-8-17(14,15)13(4)5/h10,12H,7-9H2,1-6H3
• InChIKey: SNMYCPAFCLWRJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-{[4-methyl-4-(methylsulfanyl)pentan-2-yl]amino}ethane-1-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-2-{[4-methyl-4-(methylsulfanyl)pentan-2-yl]amino}ethanesulfonamide
• Synonyms: 2-{[1,3-dimethyl-3-(methylthio)butyl]amino}-N,N-dimethylethanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4747877
• LogD (pH = 7.4): -1.097445
• Log P: 0.61429554
• Molar Refractivity: 76.12 cm^3
• Polarizability: 30.893385 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -1.79
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7