N,N-dimethyl-2-{[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]amino}ethane-1-sulfonamide

• ChemBase ID: 619526
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: S(=O)(=O)(N(C)C)CCNCCC(=O)N1c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCNCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H25N3O3S/c1-18(2)23(21,22)13-11-17-10-9-16(20)19-12-5-7-14-6-3-4-8-15(14)19/h3-4,6,8,17H,5,7,9-13H2,1-2H3
• InChIKey: OICNTMGGNUXTKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-{[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]amino}ethane-1-sulfonamide
• IUPAC Traditional name: 2-{[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]amino}-N,N-dimethylethanesulfonamide
• Synonyms: 2-{[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]amino}-N,N-dimethylethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.96029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4487917
• LogD (pH = 7.4): -0.7277405
• Log P: 0.1977096
• Molar Refractivity: 90.7963 cm^3
• Polarizability: 36.059273 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.17
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6