4-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)-N-methylbenzene-1-sulfonamide

• ChemBase ID: 609133
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: S(=O)(=O)(c1ccc(c2c(c(nc3c2CCCC3)N)C#N)cc1)NC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)S(=O)(=O)NC)CCCC2
• InChI: InChI=1S/C17H18N4O2S/c1-20-24(22,23)12-8-6-11(7-9-12)16-13-4-2-3-5-15(13)21-17(19)14(16)10-18/h6-9,20H,2-5H2,1H3,(H2,19,21)
• InChIKey: WLQDNPLBXKDKGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)-N-methylbenzenesulfonamide
• Synonyms: 4-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.106669
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1581697
• LogD (pH = 7.4): 2.1792624
• Log P: 2.1803036
• Molar Refractivity: 93.8858 cm^3
• Polarizability: 36.94502 Å^3
• Polar Surface Area: 108.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.16
• LOG S: -4.66
• Polar Surface Area: 108.87 Å^2
• Rotatable Bonds: 2