4-[[5-Amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino]benzenesulfonamide supplier

Name
JNJ-7706621
EINECS
CAS No. 443797-96-4
Article Data3
CAS DataBase
Density 1.71 g/cm³
Solubility
Melting Point 149-155 °C
Formula C₁₅H₁₂F₂N₆O₃S
Boiling Point 676.6 °C at 760 mmHg
Molecular Weight 394.361
Flash Point 363 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms JNJ-7706621
PSA 154.37000
LogP 3.65330

4-[[5-Amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino]benzenesulfonamide Specification

This chemical is called 4-[[5-Amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino]benzenesulfonamide, and it can also be named as benzenesulfonamide, 4-[[5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino]-. With the molecular formula of C₁₅H₁₂F₂N₆O₃S, its molecular weight is 394.36. The CAS registry number of this chemical is 443797-96-4.

Other characteristics of the 4-[[5-Amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino]benzenesulfonamide can be summarised as followings: (1)ACD/LogP: 0.18; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.18; (4)ACD/LogD (pH 7.4): 0.18; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 29.74; (8)ACD/KOC (pH 7.4): 29.61; (9)#H bond acceptors: 9; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 100.02 Å²; (13)Index of Refraction: 1.723; (14)Molar Refractivity: 91.32 cm³; (15)Molar Volume: 230.3 cm³; (16)Polarizability: 36.2×10^-24cm³; (17)Surface Tension: 69 dyne/cm; (18)Density: 1.71 g/cm³; (19)Flash Point: 363 °C; (20)Enthalpy of Vaporization: 99.34 kJ/mol; (21)Boiling Point: 676.6 °C at 760 mmHg; (22)Vapour Pressure: 3.62E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(n1nc(nc1N)Nc2ccc(cc2)S(=O)(=O)N)c3c(F)cccc3F
2.InChI: InChI=1/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)
3.InChIKey: KDKUVYLMPJIGKA-UHFFFAOYAS

Product Name

JNJ-7706621

4-[[5-Amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino]benzenesulfonamide Specification

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