3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
4.9717 -0.3442 -0.5169 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9226 0.8668 -0.8248 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9310 -1.4237 -0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2949 -0.1980 -1.7991 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6672 2.1089 -1.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8910 -0.1074 -1.9096 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6710 -0.8056 -0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8209 -2.6567 -0.7913 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5527 1.5139 0.6502 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5413 -0.0136 1.5589 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3085 1.2527 -0.3903 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9926 0.9865 -0.1402 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3994 -0.8525 -0.4720 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2798 1.2676 0.2610 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7745 -0.4582 0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8093 1.1922 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4955 0.0551 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0949 -1.0825 1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8972 1.4533 -1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1401 -1.1728 2.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8894 -0.6275 2.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8091 0.3585 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2955 0.4370 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6555 -1.3440 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5089 0.7110 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7592 -0.6020 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 -3.3730 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2360 2.8582 0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2419 1.1263 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0770 2.0011 -0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0825 -1.4986 2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4848 1.5202 -2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6443 0.6532 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4075 2.3956 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3678 -1.6533 3.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1233 2.2241 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1093 -0.6712 3.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9404 1.9638 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7566 -1.0229 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9444 -4.3956 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9391 -3.4226 -0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1802 -2.9289 -2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8038 3.3893 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5632 2.8957 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1664 3.3636 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
7 22 2 0 0 0 0
8 24 1 0 0 0 0
8 27 1 0 0 0 0
9 25 1 0 0 0 0
9 28 1 0 0 0 0
10 17 1 0 0 0 0
10 21 2 0 0 0 0
11 22 1 0 0 0 0
11 36 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 38 1 0 0 0 0
13 23 1 0 0 0 0
13 24 2 0 0 0 0
14 23 2 0 0 0 0
14 25 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 37 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-ethylsulfonylpyridin-2-yl)sulfonylurea
4.2 InChI
InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
4.3 InChIKey
MEFOUWRMVYJCQC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
