3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
2.2456 -0.0420 1.8143 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0968 -1.1157 2.7855 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1682 1.0511 2.0812 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7168 2.0050 -1.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3916 -1.3606 0.8997 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9077 2.2394 -0.4245 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7003 0.6110 1.4669 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5169 0.6802 0.7542 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6775 1.3093 0.1157 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9982 -1.0025 0.0879 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6889 -0.7368 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9949 0.0685 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7327 -2.1258 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3445 -0.5151 -2.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0823 -2.7093 -1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3882 -1.9040 -2.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4352 -0.1421 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9588 1.5226 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8016 0.3087 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8920 0.9193 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2333 -1.3216 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2301 -0.3943 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9032 1.9944 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5054 -2.7674 -0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5592 3.4277 -1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 -2.7805 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6203 1.6357 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5847 0.1016 -2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1156 -3.7908 -1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6601 -2.3585 -3.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3925 1.6779 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2136 -0.6790 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4896 2.9786 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2217 2.0121 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7776 1.8290 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7706 -2.9307 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6239 -3.3773 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3265 -3.1149 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2286 3.9070 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7519 3.7939 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5259 3.6637 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
4 18 1 0 0 0 0
4 25 1 0 0 0 0
5 17 2 0 0 0 0
6 18 2 0 0 0 0
7 17 1 0 0 0 0
7 27 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
8 31 1 0 0 0 0
9 19 1 0 0 0 0
9 20 2 0 0 0 0
10 19 2 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
4.2 InChI
InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)
4.3 InChIKey
ZDXMLEQEMNLCQG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C
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)
