3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
-2.4499 1.8137 -2.8830 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0136 -2.1797 1.8549 S 0 0 0 0 0 0 0 0 0 0 0 0
3.7673 0.8819 -0.8892 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8974 -1.9471 3.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0212 -3.5371 1.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7930 2.2455 -0.3710 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6647 0.6888 -2.3317 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1855 1.2420 0.0726 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3781 -1.3164 1.2582 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1652 0.0407 -0.3127 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 3.6226 1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6082 2.8179 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9909 2.7174 1.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9735 2.0407 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3573 1.9465 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4206 0.1239 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5158 -1.1400 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5599 0.2684 -2.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7502 -2.2596 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7943 -0.8512 -2.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8894 -2.1152 -2.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3280 -1.3202 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4430 0.0346 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9184 -0.2310 1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7951 -1.7319 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9759 0.4463 1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8527 -1.0545 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4980 -1.2572 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3912 0.0103 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0455 4.4143 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5106 4.1129 2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2381 3.4832 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2947 2.1331 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7625 2.0061 2.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8488 3.3123 2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1375 1.4149 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1283 2.7891 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7504 2.6374 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1603 1.2394 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6655 -0.5038 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8477 -3.2505 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9061 -0.7560 -3.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0762 -2.9864 -2.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5743 0.1000 2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3538 -2.5794 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4240 1.2881 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2042 -1.3961 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4759 -1.1653 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5134 -1.5573 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8008 -2.0368 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1632 0.9821 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7820 -0.7643 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4468 -0.1978 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 9 1 0 0 0 0
2 22 1 0 0 0 0
3 6 2 0 0 0 0
3 7 2 0 0 0 0
3 10 1 0 0 0 0
3 23 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 40 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-N-(3-chloro-2-piperidin-1-ylphenyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide
4.2 InChI
InChI=1S/C19H24ClN3O4S2/c1-22(2)29(26,27)16-11-9-15(10-12-16)28(24,25)21-18-8-6-7-17(20)19(18)23-13-4-3-5-14-23/h6-12,21H,3-5,13-14H2,1-2H3
4.3 InChIKey
YPPWKTIVYUTTEH-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)S(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=CC=C2)Cl)N3CCCCC3
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)
