3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
8.7577 1.8548 0.5225 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.3003 0.1860 -0.2890 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.9915 -0.5904 0.7161 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7760 1.4854 -0.7084 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8139 0.8406 -0.6918 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4281 -0.0727 1.8889 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6521 0.3222 0.1592 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8120 0.2355 0.3277 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5307 -1.1508 0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8250 1.2082 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9626 -0.9671 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4866 1.4823 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6205 -0.6920 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4743 0.0458 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1173 -0.8255 -1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8230 -1.2218 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5609 -0.5772 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8756 -0.6407 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9698 -0.1317 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3153 -0.1312 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2858 0.7579 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6181 -1.0211 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5593 0.7574 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8915 -1.0216 -1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8622 -0.1324 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6538 0.7276 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3321 2.1635 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5745 -1.5804 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7861 -1.5211 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8565 2.0923 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6364 2.0450 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7734 -0.2160 2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1031 -1.6371 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1117 -0.9352 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7514 -1.8154 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4671 -0.3384 -2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8609 -1.2756 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2902 -2.0965 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7392 -1.5344 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8877 -1.0886 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9017 0.3321 1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0527 1.4545 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9021 -1.7450 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1293 -1.7175 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8504 -0.1449 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 7 1 0 0 0 0
2 15 1 0 0 0 0
5 14 2 0 0 0 0
6 17 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 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 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 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 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
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-3-(3-chlorophenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide
4.2 InChI
InChI=1S/C16H20ClN3O4S/c1-25(23,24)20-9-7-19(8-10-20)16(22)12-18-15(21)6-5-13-3-2-4-14(17)11-13/h2-6,11H,7-10,12H2,1H3,(H,18,21)/b6-5+
4.3 InChIKey
DURMLOBZTVQDGQ-AATRIKPKSA-N
4.4 Canonical SMILES
CS(=O)(=O)N1CCN(CC1)C(=O)CNC(=O)C=CC2=CC(=CC=C2)Cl
4.5 Isomeric SMILES
CS(=O)(=O)N1CCN(CC1)C(=O)CNC(=O)/C=C/C2=CC(=CC=C2)Cl
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)
