3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
64 67 0 0 0 0 0 0 0999 V2000
1.6568 -3.1855 0.4573 S 0 0 0 0 0 0 0 0 0 0 0 0
5.8417 2.8028 -0.3531 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6368 -3.6654 1.8259 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7366 -4.1255 -0.6445 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1875 1.7125 1.1383 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6384 -0.8974 1.5799 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2446 0.6971 0.3659 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8888 -2.0337 0.2786 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3022 0.0593 -0.0999 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9344 -0.8565 1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7937 0.4300 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2438 -0.8709 1.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0394 0.7304 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4564 -0.5430 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1755 1.7370 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2042 -2.2117 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1455 -1.6832 -1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5992 -1.9843 1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3266 -0.9131 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1234 -0.6943 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 -1.2271 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6513 -1.9019 -2.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6763 -0.3846 -2.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7463 3.9132 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2887 -1.3691 -3.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8728 -0.6118 -3.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2254 4.9913 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4507 -0.0804 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5569 0.8580 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0470 1.7518 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1065 0.8343 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0864 2.6218 0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4776 1.7977 2.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1459 1.7042 -1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6359 2.5979 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1076 -0.9116 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9184 0.3853 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6297 1.2654 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1745 -0.1222 2.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3910 -1.8447 2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9201 1.7019 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1710 -0.0118 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6386 -1.3383 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3506 -0.4692 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4652 -2.0110 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3456 -2.3696 2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3308 -1.0419 2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5897 -2.4408 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5747 0.2041 -2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8182 4.3052 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7360 3.5838 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9179 -1.5373 -4.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3856 0.6983 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1541 -0.1979 -4.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8938 5.8567 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2276 5.3176 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1299 4.6084 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7399 0.1401 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4810 3.3231 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7849 0.9148 3.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3842 1.8514 2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8216 2.6819 3.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5748 1.6847 -2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4457 3.2745 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 24 1 0 0 0 0
5 15 2 0 0 0 0
6 28 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 45 1 0 0 0 0
9 20 1 0 0 0 0
9 28 1 0 0 0 0
9 53 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 23 2 0 0 0 0
20 21 2 0 0 0 0
21 47 1 0 0 0 0
22 25 1 0 0 0 0
22 48 1 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
24 27 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 2 0 0 0 0
25 52 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 34 1 0 0 0 0
31 58 1 0 0 0 0
32 35 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 35 2 0 0 0 0
34 63 1 0 0 0 0
35 64 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
ethyl 4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
4.2 InChI
InChI=1S/C26H29N3O5S/c1-3-34-26(31)29-16-14-19(15-17-29)28-35(32,33)24-13-12-23(21-10-6-7-11-22(21)24)27-25(30)20-9-5-4-8-18(20)2/h4-13,19,28H,3,14-17H2,1-2H3,(H,27,30)
4.3 InChIKey
LGJRRERRFSZFTJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)N1CCC(CC1)NS(=O)(=O)C2=CC=C(C3=CC=CC=C32)NC(=O)C4=CC=CC=C4C
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)
