ChemSpider 2D Image | N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-6-METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE | C31H37BrFNO5S

N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-6-METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE

  • Molecular FormulaC31H37BrFNO5S
  • Average mass634.597 Da
  • Monoisotopic mass633.156006 Da
  • ChemSpider ID3572038

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Acetamide, N-[(1S,2R,4S)-1-[(3-bromophenyl)methyl]-4-[(4-fluorophenyl)sulfonyl]-2-hydroxy-6-methylheptyl]-2-(2,6-dimethylphenoxy)- [ACD/Index Name]
N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-6-METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE
N-{(2S,3R,5S)-1-(3-Bromophenyl)-5-[(4-fluorophenyl)sulfonyl]-3-hydroxy-7-methyl-2-octanyl}-2-(2,6-dimethylphenoxy)acetamide [ACD/IUPAC Name]
N-{(2S,3R,5S)-1-(3-Bromophényl)-5-[(4-fluorophényl)sulfonyl]-3-hydroxy-7-méthyl-2-octanyl}-2-(2,6-diméthylphénoxy)acétamide [French] [ACD/IUPAC Name]
N-{(2S,3R,5S)-1-(3-Bromphenyl)-5-[(4-fluorphenyl)sulfonyl]-3-hydroxy-7-methyl-2-octanyl}-2-(2,6-dimethylphenoxy)acetamid [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL371457/
Hydroxyethylene Sulfone 17b
rac-Acetamide, N-[(1S,2R,4S)-1-[(3-bromophenyl)methyl]-4-[(4-fluorophenyl)sulfonyl]-2-hydroxy-6-methylheptyl]-2-(2,6-dimethylphenoxy)-

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

190 [DBID]
AIDS346008 [DBID]
AIDS-346008 [DBID]
AIDS346014 [DBID]
AIDS-346014 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 800.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.0±3.0 kJ/mol
Flash Point: 437.8±34.3 °C
Index of Refraction: 1.576
Molar Refractivity: 160.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 7.68
ACD/LogD (pH 5.5): 6.49
ACD/BCF (pH 5.5): 50752.14
ACD/KOC (pH 5.5): 81235.55
ACD/LogD (pH 7.4): 6.49
ACD/BCF (pH 7.4): 50752.08
ACD/KOC (pH 7.4): 81235.47
Polar Surface Area: 101 Å2
Polarizability: 63.4±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 483.3±3.0 cm3

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