ChemSpider 2D Image | A-848837 | C25H29N3O6S2

A-848837

  • Molecular FormulaC25H29N3O6S2
  • Average mass531.644 Da
  • Monoisotopic mass531.149780 Da
  • ChemSpider ID24694617

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

847442-91-5 [RN]
A-848837
Methanesulfonamide, N-[3-[(4R)-4-(3,3-dimethylbutyl)-3,4-dihydro-1-hydroxy-4-methyl-3-oxo-2-naphthalenyl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl]- [ACD/Index Name]
N-{3-[(4R)-4-(3,3-Diméthylbutyl)-1-hydroxy-4-méthyl-3-oxo-3,4-dihydro-2-naphtalényl]-1,1-dioxydo-2H-1,2,4-benzothiadiazin-7-yl}méthanesulfonamide [French] [ACD/IUPAC Name]
N-{3-[(4R)-4-(3,3-Dimethylbutyl)-1-hydroxy-4-methyl-3-oxo-3,4-dihydro-2-naphthalenyl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide [ACD/IUPAC Name]
N-{3-[(4R)-4-(3,3-Dimethylbutyl)-1-hydroxy-4-methyl-3-oxo-3,4-dihydro-2-naphthalinyl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methansulfonamid [German] [ACD/IUPAC Name]
A 848837;A 848837
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL469739/
METHANESULFONAMIDE, N-[3-[(4R)-4-(3,3-DIMETHYLBUTYL)-3,4-DIHYDRO-1-HYDROXY-4-METHYL-3-OXO-2 -NAPHTHALENYL]-1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-7-YL]-

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

92X82Z21K4 [DBID]
UNII:92X82Z21K4 [DBID]
UNII-92X82Z21K4 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 699.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.6±3.0 kJ/mol
Flash Point: 377.1±34.3 °C
Index of Refraction: 1.655
Molar Refractivity: 138.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 24.09
ACD/KOC (pH 5.5): 189.03
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 159 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 55.3±7.0 dyne/cm
Molar Volume: 376.1±7.0 cm3

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