ChemSpider 2D Image | 1-[(3-Nitro-4-{4-[2-(1-pyrrolidinyl)ethyl]-1-piperazinyl}phenyl)sulfonyl]azepane | C22H35N5O4S

1-[(3-Nitro-4-{4-[2-(1-pyrrolidinyl)ethyl]-1-piperazinyl}phenyl)sulfonyl]azepane

  • Molecular FormulaC22H35N5O4S
  • Average mass465.609 Da
  • Monoisotopic mass465.240967 Da
  • ChemSpider ID21723420

More details:

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

1-[(3-Nitro-4-{4-[2-(1-pyrrolidinyl)ethyl]-1-piperazinyl}phenyl)sulfonyl]azepan [German] [ACD/IUPAC Name]
1-[(3-Nitro-4-{4-[2-(1-pyrrolidinyl)ethyl]-1-piperazinyl}phenyl)sulfonyl]azepane [ACD/IUPAC Name]
1-[(3-Nitro-4-{4-[2-(1-pyrrolidinyl)éthyl]-1-pipérazinyl}phényl)sulfonyl]azépane [French] [ACD/IUPAC Name]
1H-Azepine, hexahydro-1-[[3-nitro-4-[4-[2-(1-pyrrolidinyl)ethyl]-1-piperazinyl]phenyl]sulfonyl]- [ACD/Index Name]
1-(3-NITRO-4-{4-[2-(PYRROLIDIN-1-YL)ETHYL]PIPERAZIN-1-YL}BENZENESULFONYL)AZEPANE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 611.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 323.4±34.3 °C
Index of Refraction: 1.589
Molar Refractivity: 125.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.96
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 21.82
ACD/KOC (pH 7.4): 142.53
Polar Surface Area: 101 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 371.1±3.0 cm3

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