3-[3-(methylsulfamoyl)phenyl]-1-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]urea

• ChemBase ID: 719539
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCCN2c3c(CCC2)cccc3)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H24N4O3S/c1-20-27(25,26)17-9-4-8-16(14-17)22-19(24)21-11-13-23-12-5-7-15-6-2-3-10-18(15)23/h2-4,6,8-10,14,20H,5,7,11-13H2,1H3,(H2,21,22,24)
• InChIKey: NLUOLWZUKKDEJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(methylsulfamoyl)phenyl]-1-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]urea
• IUPAC Traditional name: 1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-[3-(methylsulfamoyl)phenyl]urea
• Synonyms: 3-[({[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]amino}carbonyl)amino]-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.032832
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2785044
• LogD (pH = 7.4): 2.323503
• Log P: 2.3250155
• Molar Refractivity: 107.9772 cm^3
• Polarizability: 40.767178 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.1
• LOG S: -3.83
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5