3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
2.7926 -0.1084 -1.8122 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6209 0.9219 -2.8258 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7626 -1.1727 -2.0207 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0369 -1.9704 1.1403 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2595 -2.2978 0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1329 2.2643 0.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0881 1.1366 -0.9965 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2677 -0.8094 -1.4687 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9588 -0.9408 -0.7947 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1156 -1.6243 -0.1705 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5310 0.7026 -0.2144 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7436 0.0333 0.4290 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2851 -2.2480 0.4636 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1776 0.6603 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3924 -0.0889 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2685 2.0517 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6980 0.5534 2.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5742 2.6937 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7889 1.9446 2.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3060 -1.5432 0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0947 -0.0862 -1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2660 -0.6043 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3354 -1.2301 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7888 0.9460 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1200 3.2273 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8240 -3.3859 1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6835 4.6112 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9921 -3.6365 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1065 2.6638 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2271 -1.8359 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8673 -0.0191 2.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6448 3.7770 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0267 2.4447 3.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7924 -1.9376 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2680 3.0664 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7825 3.1589 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2073 -1.9566 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0718 -3.8219 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4230 -3.8427 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7660 -3.5668 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5439 4.7969 -0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0388 4.7080 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9278 5.3796 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1841 -3.9574 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7112 -3.8578 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8767 -4.2349 0.5307 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 8 1 0 0 0 0
1 14 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 20 2 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 21 2 0 0 0 0
8 21 1 0 0 0 0
8 30 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 34 1 0 0 0 0
10 22 1 0 0 0 0
10 23 2 0 0 0 0
11 22 2 0 0 0 0
11 24 1 0 0 0 0
12 23 1 0 0 0 0
12 24 2 0 0 0 0
13 23 1 0 0 0 0
13 28 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 29 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 19 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
25 27 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoate
4.2 InChI
InChI=1S/C15H18N6O6S/c1-4-27-15-19-12(16-2)17-13(20-15)18-14(23)21-28(24,25)10-8-6-5-7-9(10)11(22)26-3/h5-8H,4H2,1-3H3,(H3,16,17,18,19,20,21,23)
4.3 InChIKey
ZINJLDJMHCUBIP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)NC
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)
