3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-5.0319 3.3438 -1.5410 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8122 -3.3358 0.2206 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3845 -1.3170 1.6141 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5651 0.2106 -0.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3467 -3.5954 -1.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6795 -4.2804 0.8985 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4024 1.4680 0.3705 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1243 4.2710 0.8335 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5235 -2.9524 1.2539 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0663 2.0768 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4652 2.2074 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1355 3.5526 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4481 3.6793 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4875 0.0757 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4813 -0.7493 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5700 -0.5483 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5539 -2.1384 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8024 -1.8399 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1661 -1.0627 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6425 -1.9372 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6345 -2.7323 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9764 0.0448 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1771 0.0276 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7791 -1.3143 -2.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5663 1.0916 -1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9429 1.0182 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3264 2.0757 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5114 2.0374 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4030 0.6226 -2.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6525 1.9862 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3808 1.5761 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4614 1.8038 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3089 2.1226 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3777 3.6506 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1517 4.0109 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1739 4.2312 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7607 3.7817 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1486 5.2477 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6436 -0.3130 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2451 -2.6471 2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4817 -2.4070 -1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7012 -3.8136 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1239 -2.3019 -2.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2059 -0.5860 -3.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6908 -1.2655 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4292 1.1362 -2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0927 0.9963 2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1014 2.8012 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4979 1.2272 -2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3604 -0.2479 -2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2672 1.2318 -2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 16 1 0 0 0 0
4 29 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 38 1 0 0 0 0
9 17 1 0 0 0 0
9 40 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 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 39 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
20 21 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-chloro-N-(4-methoxy-3-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide
4.2 InChI
InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3
4.3 InChIKey
LOCQRDBFWSXQQI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC2=C1C=C(C=C2)Cl)S(=O)(=O)NC3=CC(=C(C=C3)OC)N4CCNCC4
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)
