3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
2.3898 0.0007 1.8155 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1844 -1.0370 2.8151 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3750 1.0455 2.0501 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9728 2.0071 -1.1087 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1858 2.1086 -0.4832 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3240 -1.1876 0.9470 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5340 -2.2250 -0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8827 0.7322 1.4564 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3300 0.9103 0.7485 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4539 1.6405 0.1000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9123 -0.6969 0.1338 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1021 0.0175 -0.5383 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7846 -0.7585 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1307 -0.0011 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7479 -2.1504 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4400 -0.6355 -2.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0573 -2.7849 -0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4034 -2.0274 -2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1798 1.4543 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2964 0.0342 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6362 0.6012 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6743 1.2717 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1676 -0.9143 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 3.4365 -1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6543 2.3665 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5434 -3.2082 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4798 -2.7684 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8619 1.7596 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7110 -0.0565 -2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0280 -3.8686 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6440 -2.5214 -3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1475 1.9029 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6179 2.1274 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7997 2.4925 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3041 3.3161 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5861 3.8577 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1140 3.8178 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8743 3.7230 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9808 -4.1903 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6782 -3.0828 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2374 -3.1876 0.8255 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 13 1 0 0 0 0
4 19 1 0 0 0 0
4 24 1 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 23 1 0 0 0 0
7 26 1 0 0 0 0
8 20 1 0 0 0 0
8 28 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 32 1 0 0 0 0
10 21 1 0 0 0 0
10 22 2 0 0 0 0
11 21 2 0 0 0 0
11 23 1 0 0 0 0
12 22 1 0 0 0 0
12 23 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
14 19 1 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 29 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
22 25 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 33 1 0 0 0 0
25 34 1 0 0 0 0
25 35 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
4.2 InChI
InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
4.3 InChIKey
RSMUVYRMZCOLBH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)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)
