3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
1.3884 2.1448 -0.1330 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3575 2.7462 -1.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2351 2.7075 1.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1139 -1.6522 -1.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1412 2.1158 -0.9254 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6564 1.6923 0.8316 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7179 -3.6285 0.3738 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1467 -0.2005 0.7712 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7794 0.4497 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4906 -0.1935 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3795 -0.2616 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1800 1.2963 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4021 -2.2594 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8017 -1.5481 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6909 -1.6161 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6186 0.1887 -1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6170 -0.5323 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6277 0.9069 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1416 -2.3559 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0981 2.0914 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8053 0.3381 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8244 0.2179 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3548 -2.0387 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3734 -2.1594 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2126 -0.1044 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2315 -4.0965 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4262 -4.1448 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0340 1.1961 2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4283 -3.2160 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0276 -1.7262 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7823 -2.7328 0.6143 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 5 1 0 0 0 0
1 9 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 12 1 0 0 0 0
6 18 2 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 17 2 0 0 0 0
8 18 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
11 15 2 0 0 0 0
11 22 1 0 0 0 0
12 16 2 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide
4.2 InChI
InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15)
4.3 InChIKey
WMPXPUYPYQKQCX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=NC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N
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)