ChemSpider 2D Image | N-{6-Cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydro-3-quinolinyl}-N-[4-(methylsulfonyl)benzyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide | C32H33N5O6S2

N-{6-Cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydro-3-quinolinyl}-N-[4-(methylsulfonyl)benzyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

  • Molecular FormulaC32H33N5O6S2
  • Average mass647.764 Da
  • Monoisotopic mass647.187195 Da
  • ChemSpider ID23291555

More details:

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

2H-1,5-Benzodioxepin-7-sulfonamide, N-[6-cyano-1,2,3,4-tetrahydro-1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-quinolinyl]-3,4-dihydro-N-[[4-(methylsulfonyl)phenyl]methyl]- [ACD/Index Name]
N-{6-Cyan-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydro-3-chinolinyl}-N-[4-(methylsulfonyl)benzyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamid [German] [ACD/IUPAC Name]
N-{6-Cyano-1-[(1-méthyl-1H-imidazol-5-yl)méthyl]-1,2,3,4-tétrahydro-3-quinoléinyl}-N-[4-(méthylsulfonyl)benzyl]-3,4-dihydro-2H-1,5-benzodioxépine-7-sulfonamide [French] [ACD/IUPAC Name]
N-{6-Cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydro-3-quinolinyl}-N-[4-(methylsulfonyl)benzyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide [ACD/IUPAC Name]
N-{6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}-N-[4-(methylsulfonyl)benzyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL395913/
N-(4-(methylsulfonyl)benzyl)-N-(6-cyano-1-((1-methyl-1H-imidazol-5-yl)methyl)-1,2,3,4-tetrahydroquinolin-3-yl)-3,4-dihydro-2H-benzo[b][1,4]dioxepine-7-sulfonamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 923.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.4±3.0 kJ/mol
Flash Point: 512.5±37.1 °C
Index of Refraction: 1.676
Molar Refractivity: 173.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 29.25
ACD/KOC (pH 5.5): 201.64
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 266.10
ACD/KOC (pH 7.4): 1834.74
Polar Surface Area: 152 Å2
Polarizability: 68.8±0.5 10-24cm3
Surface Tension: 58.6±7.0 dyne/cm
Molar Volume: 461.2±7.0 cm3

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