ChemSpider 2D Image | 1-(4-Chlorophenyl)-N-[(8S,9aS)-2-cyclopropyl-3,3-dioxido-1-oxooctahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]methanesulfonamide | C17H22ClN3O5S2

1-(4-Chlorophenyl)-N-[(8S,9aS)-2-cyclopropyl-3,3-dioxido-1-oxooctahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]methanesulfonamide

  • Molecular FormulaC17H22ClN3O5S2
  • Average mass447.957 Da
  • Monoisotopic mass447.068939 Da
  • ChemSpider ID71293519

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-(4-Chlorophényl)-N-[(8S,9aS)-2-cyclopropyl-1-oxo-3,3-dioxydooctahydropyrrolo[2,1-d][1,2,5]thiadiazépin-8-yl]méthanesulfonamide [French] [ACD/IUPAC Name]
1-(4-Chlorophenyl)-N-[(8S,9aS)-2-cyclopropyl-3,3-dioxido-1-oxooctahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]methanesulfonamide [ACD/IUPAC Name]
1-(4-Chlorphenyl)-N-[(8S,9aS)-2-cyclopropyl-3,3-dioxido-1-oxooctahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]methansulfonamid [German] [ACD/IUPAC Name]
Benzenemethanesulfonamide, 4-chloro-N-[(8S,9aS)-2-cyclopropyloctahydro-3,3-dioxido-1-oxopyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]- [ACD/Index Name]
N-[(8S,9aS)-2-cyclopropyl-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-1-(4-chlorophenyl)methanesulfonamide

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

Density: 1.6±0.1 g/cm3
Boiling Point: 632.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 336.2±34.3 °C
Index of Refraction: 1.669
Molar Refractivity: 105.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.31
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 43.32
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.37
ACD/KOC (pH 7.4): 43.54
Polar Surface Area: 121 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 75.2±5.0 dyne/cm
Molar Volume: 282.7±5.0 cm3

Click to predict properties on the Chemicalize site


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