3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-7.6273 -0.1690 -1.1331 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.2179 -0.4409 -0.3601 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5806 3.3417 0.8553 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6423 0.4759 1.6032 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3304 -1.1145 0.5682 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 -0.7023 -1.7844 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5612 0.1706 0.3304 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7755 -1.5060 -0.3722 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2414 1.2271 -0.3837 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1618 1.2578 -0.0723 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2186 -0.6546 1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4004 0.4982 -0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8653 -1.8898 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0498 -0.7580 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2841 0.6765 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4174 -2.6881 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6749 1.5137 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3389 2.0069 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1023 3.1852 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8307 1.8342 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8794 -0.8095 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9520 -0.3755 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0689 -1.5424 1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2496 -0.6825 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7222 0.4141 -1.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3663 -1.8494 1.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4566 -1.4196 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5048 -0.9622 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9759 -0.0278 1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1678 1.1994 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8344 1.0040 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4190 -2.4241 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0827 -2.5649 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2769 -1.3885 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7414 -0.4523 -2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9934 -3.2215 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1274 -2.3983 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6915 -3.3853 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5729 0.9049 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3281 2.3661 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 3.9404 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9093 1.7153 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2421 -1.8886 1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9305 1.1585 -1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5006 -0.2587 -2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5890 1.0140 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5279 -2.4224 2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4612 -1.6670 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 15 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 18 1 0 0 0 0
9 20 2 0 0 0 0
10 20 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 2 0 0 0 0
19 41 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 43 1 0 0 0 0
24 27 2 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide
4.2 InChI
InChI=1S/C17H21ClN4O3S2/c1-12-14(18)4-3-5-15(12)27(24,25)20-17-19-13(11-26-17)10-16(23)22-8-6-21(2)7-9-22/h3-5,11H,6-10H2,1-2H3,(H,19,20)
4.3 InChIKey
YDPRNGAPPNPYQQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC=C1Cl)S(=O)(=O)NC2=NC(=CS2)CC(=O)N3CCN(CC3)C
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)
