The Propanoic acid, 2,2-dimethyl-, 2-methyl-3-((2-pyridinylamino)carbonyl)-2H-1,2-benzothiazin-4-yl ester, S,S-dioxide is an organic compound with the formula C20H21N3O5S. The systematic name of this chemical is 2-methyl-1,1-dioxido-3-(pyridin-2-ylcarbamoyl)-2H-1,2-benzothiazin-4-yl 2,2-dimethylpropanoate. With the CAS registry number 87027-09-6, it is also named as 2-Methyl-3-((2-pyridinylamino)carbonyl)-2H-1,2-benzothiazin-4-yl 2,2-dimethylpropanoate S,S-dioxide.
Physical properties about Propanoic acid, 2,2-dimethyl-, 2-methyl-3-((2-pyridinylamino)carbonyl)-2H-1,2-benzothiazin-4-yl ester, S,S-dioxide are: (1)ACD/LogP: 3.26; (2)#H bond acceptors: 8; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 4; (5)Polar Surface Area: 105.26 Å2; (6)Index of Refraction: 1.636; (7)Molar Refractivity: 106.67 cm3; (8)Molar Volume: 297.4 cm3; (9)Polarizability: 42.28×10-24cm3; (10)Surface Tension: 64.7 dyne/cm; (11)Density: 1.39 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC=2c1c(cccc1)S(=O)(=O)N(C=2C(=O)Nc3ncccc3)C)C(C)(C)C
(2)InChI: InChI=1/C20H21N3O5S/c1-20(2,3)19(25)28-17-13-9-5-6-10-14(13)29(26,27)23(4)16(17)18(24)22-15-11-7-8-12-21-15/h5-12H,1-4H3,(H,21,22,24)
(3)InChIKey: LGDAGYXJBDILKZ-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C20H21N3O5S/c1-20(2,3)19(25)28-17-13-9-5-6-10-14(13)29(26,27)23(4)16(17)18(24)22-15-11-7-8-12-21-15/h5-12H,1-4H3,(H,21,22,24)
(5)Std. InChIKey: LGDAGYXJBDILKZ-UHFFFAOYSA-N
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