ChemSpider 2D Image | 4-((5-Bromo-4-(Prop-2-Yn-1-Ylamino)pyrimidin-2-Yl)amino)benzenesulfonamide | C13H16BrN5O3S

4-((5-Bromo-4-(Prop-2-Yn-1-Ylamino)pyrimidin-2-Yl)amino)benzenesulfonamide

  • Molecular FormulaC13H16BrN5O3S
  • Average mass402.267 Da
  • Monoisotopic mass401.015717 Da
  • ChemSpider ID35035167

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-((5-Bromo-4-(Prop-2-Yn-1-Ylamino)pyrimidin-2-Yl)amino)benzenesulfonamide
4-[(5-Brom-4-{[(2R)-1-hydroxy-2-propanyl]amino}-2-pyrimidinyl)amino]benzolsulfonamid [German] [ACD/IUPAC Name]
4-[(5-Bromo-4-{[(2R)-1-hydroxy-2-propanyl]amino}-2-pyrimidinyl)amino]benzenesulfonamide [ACD/IUPAC Name]
4-[(5-Bromo-4-{[(2R)-1-hydroxy-2-propanyl]amino}-2-pyrimidinyl)amino]benzènesulfonamide [French] [ACD/IUPAC Name]
477589-41-6 [RN]
Benzenesulfonamide, 4-[[5-bromo-4-[[(1R)-2-hydroxy-1-methylethyl]amino]-2-pyrimidinyl]amino]- [ACD/Index Name]
3I6

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

29713BMI56 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 664.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 355.8±34.3 °C
Index of Refraction: 1.682
Molar Refractivity: 89.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.72
ACD/KOC (pH 5.5): 70.26
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.83
ACD/KOC (pH 7.4): 73.25
Polar Surface Area: 139 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 83.3±3.0 dyne/cm
Molar Volume: 237.4±3.0 cm3

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