3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
3.6053 4.2211 -0.4543 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3820 -0.2971 1.8503 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2363 1.1934 -0.6251 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1264 -1.3841 2.7844 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4043 0.6925 2.1570 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3675 -1.3218 0.8914 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6013 -2.1027 -0.6348 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9078 0.5142 1.5268 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2899 0.8221 0.8166 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3775 1.6737 0.1994 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9274 -0.6809 0.0927 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0814 0.1591 -0.5495 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7617 -0.9765 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1463 -0.1573 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6751 -2.3570 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4445 -0.7188 -2.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9734 -2.9184 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3580 -2.0994 -2.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4041 1.9968 -1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 -0.1097 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1039 3.3136 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6028 0.5926 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6074 1.3798 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1862 -0.8222 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5415 2.5257 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6523 -3.1386 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3760 -3.0203 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7546 -0.0958 -2.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9212 1.5395 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9057 -3.9932 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5919 -2.5368 -3.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9149 2.1739 -2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4557 1.4836 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0699 1.7974 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6280 3.1515 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4538 3.9405 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1545 3.4358 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6789 2.7174 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5152 2.3003 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1256 -4.0884 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7766 -3.0071 -1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3556 -3.1945 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
3 19 1 0 0 0 0
6 20 2 0 0 0 0
7 24 1 0 0 0 0
7 26 1 0 0 0 0
8 20 1 0 0 0 0
8 29 1 0 0 0 0
9 20 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 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
23 25 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
4.2 InChI
InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)
4.3 InChIKey
XOPFESVZMSQIKC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl
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)
