Name: 6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide
SKU: 801312-28-7

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Basic Information

Molecular Structure:
CAS No.:	801312-28-7
Name:	6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide

Formula:	C₂₇H2₆N₄O₅S
Molecular Weight:	518.593
Synonyms:	6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide;
Density:	1.345 g/cm³
Boiling Point:	791.685 °C at 760 mmHg
Flash Point:	432.596 °C
PSA:	144.29000
LogP:	5.31580

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Specification

The GSK-256066, with the CAS registry number 801312-28-7, is also known as 6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide. This chemical's molecular formula is C₂₇H2₆N₄O₅S and molecular weight is 518.58. What's more, its IUPAC name is called 6-[3-(Dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Physical properties about GSK-256066 are: (1)ACD/LogP: 3.625; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.62; (4)ACD/LogD (pH 7.4): 3.63; (5)ACD/BCF (pH 5.5): 330.94; (6)ACD/BCF (pH 7.4): 334.79; (7)ACD/KOC (pH 5.5): 2206.99; (8)ACD/KOC (pH 7.4): 2232.65; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)Polar Surface Area: 140.07 Å²; (12)Index of Refraction: 1.654; (13)Molar Refractivity: 141.229 cm³; (14)Molar Volume: 385.445 cm³; (15)Surface Tension: 61.15 dyne/cm; (16)Density: 1.345 g/cm³; (17)Flash Point: 432.596 °C; (18)Enthalpy of Vaporization: 115.149 kJ/mol; (19)Boiling Point: 791.685 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(N(C)C)c1cc(ccc1)S(=O)(=O)c2cc(c3ncc(c(c3c2)Nc4cccc(OC)c4)C(=O)N)C
(2) InChI: InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)
(3) InChIKey: JFHROPTYMMSOLG-UHFFFAOYSA-N