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| CAS No.: | 918504-27-5 |
|---|---|
| Name: | 1-Propanesulfonamide, N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]- |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C17H14BrF2N3O3S |
| Molecular Weight: | 458.283 |
| Synonyms: | 1-PropanesulfonaMide, N-[3-[(5-broMo-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]-;N-(3-(5-broMo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonaMide;N-[3-[(5-Bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]-1-propanesulfonamide |
| Density: | 1.689 g/cm3 |
| Boiling Point: | 634.243 °C at 760 mmHg |
| Flash Point: | 337.378 °C |
| PSA: | 100.30000 |
| LogP: | 5.14010 |
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Specification
The N-{3-[(5-Bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}-1-propanesulfonamide, with the CAS registry number 918504-27-5, is also known as 1-Propanesulfonamide, N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]-. This chemical's molecular formula is C17H14BrF2N3O3S and molecular weight is 458.28. What's more, its systematic name is N-{3-[(5-Bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}-1-propanesulfonamide.
Physical properties of N-{3-[(5-Bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}-1-propanesulfonamide are: (1)ACD/LogP: 3.078; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.01; (4)ACD/LogD (pH 7.4): 1.95; (5)ACD/BCF (pH 5.5): 109.21; (6)ACD/BCF (pH 7.4): 9.64; (7)ACD/KOC (pH 5.5): 956.10; (8)ACD/KOC (pH 7.4): 84.42; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 100.3 Å2; (13)Index of Refraction: 1.657; (14)Molar Refractivity: 99.791 cm3; (15)Molar Volume: 271.316 cm3; (16)Polarizability: 39.56×10-24cm3; (17)Surface Tension: 65.2 dyne/cm; (18)Density: 1.689 g/cm3; (19)Flash Point: 337.378 °C; (20)Enthalpy of Vaporization: 93.744 kJ/mol; (21)Boiling Point: 634.243 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(Nc1ccc(F)c(c1F)C(=O)c3c2cc(Br)cnc2nc3)CCC
(2)Std. InChI: InChI=1S/C17H14BrF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
(3)Std. InChIKey: TVFGCDQPUZGXMQ-UHFFFAOYSA-N