ChemSpider 2D Image | 4-Bromo-N-(2-{[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfinyl}ethyl)-N-(iminomethyl)benzenesulfonamide | C14H17BrN6O3S3

4-Bromo-N-(2-{[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfinyl}ethyl)-N-(iminomethyl)benzenesulfonamide

  • Molecular FormulaC14H17BrN6O3S3
  • Average mass493.422 Da
  • Monoisotopic mass491.970764 Da
  • ChemSpider ID28689266

More details:

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

4-Brom-N-(2-{[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfinyl}ethyl)-N-(iminomethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Bromo-N-(2-{[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfinyl}ethyl)-N-(iminomethyl)benzenesulfonamide [ACD/IUPAC Name]
4-Bromo-N-(2-{[(2-carbamimidamido-1,3-thiazol-4-yl)méthyl]sulfinyl}éthyl)-N-(iminométhyl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, N-[2-[[[2-[(aminoiminomethyl)amino]-4-thiazolyl]methyl]sulfinyl]ethyl]-4-bromo-N-(iminomethyl)- [ACD/Index Name]
152675-30-4 [RN]
Ebrotidine S-oxide

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

Density: 1.8±0.1 g/cm3
Boiling Point: 754.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.9±3.0 kJ/mol
Flash Point: 410.1±35.7 °C
Index of Refraction: 1.773
Molar Refractivity: 111.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.48
ACD/LogD (pH 5.5): -1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.34
Polar Surface Area: 211 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 87.8±7.0 dyne/cm
Molar Volume: 267.9±7.0 cm3

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