This chemical is called Benzoic acid, 2-[[[[(4,6-dimethyl-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-, 3-oxetanyl ester, and its CAS registry number is 144651-06-9. With the molecular formula of C17H18N4O6S, its molecular weight is 406.41.
Other characteristics of the Benzoic acid, 2-[[[[(4,6-dimethyl-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-, 3-oxetanyl ester can be summarised as followings: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.14; (4)ACD/LogD (pH 7.4): -0.43; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.34; (8)ACD/KOC (pH 7.4): 1.71; (9)#H bond acceptors: 10; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 127.38 Å2; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 97.22 cm3; (15)Molar Volume: 271.4 cm3; (16)Polarizability: 38.54×10-24cm3; (17)Surface Tension: 75.1 dyne/cm; (18)Density: 1.49 g/cm3.
When you are using this chemical, please be cautious about it as the following: It's harmful and it has danger of serious damage to health by prolonged exposure if swallowed. It's very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Additionally, this material and its container must be disposed of as hazardous waste. Avoid releasing it to the environment. Refer to special instructions / safety data sheets if you use it.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC1COC1)c2c(cccc2)S(=O)(=O)NC(=O)Nc3nc(cc(n3)C)C
2.InChI: InChI=1/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23)
3.InChIKey: IOXAXYHXMLCCJJ-UHFFFAOYAW
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