N,N-dimethyl-2-[(pentan-3-yl)amino]ethane-1-sulfonamide

• ChemBase ID: 729199
• Molecular Formular: C9H22N2O2S
• Molecular Mass: 222.34818
• Monoisotopic Mass: 222.14019895
• SMILES: S(=O)(=O)(N(C)C)CCNC(CC)CC
• Canonical SMILES: CCC(NCCS(=O)(=O)N(C)C)CC
• InChI: InChI=1S/C9H22N2O2S/c1-5-9(6-2)10-7-8-14(12,13)11(3)4/h9-10H,5-8H2,1-4H3
• InChIKey: YVNRBZJVGFMVLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[(pentan-3-yl)amino]ethane-1-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-2-(pentan-3-ylamino)ethanesulfonamide
• Synonyms: 2-[(1-ethylpropyl)amino]-N,N-dimethylethanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6027455
• LogD (pH = 7.4): -1.3062563
• Log P: 0.5183162
• Molar Refractivity: 58.9239 cm^3
• Polarizability: 24.15193 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.41
• LOG S: -1.02
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6