3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-4.9551 2.3574 -1.6385 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4541 2.5789 1.4978 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9938 -4.8177 -0.4470 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9665 1.3691 1.2978 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7481 0.6759 -3.6536 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2325 3.6617 0.9241 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1240 2.6134 2.9109 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7257 -2.4060 -0.6995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5447 -3.3406 0.9969 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1962 1.0671 1.1097 N 0 0 1 0 0 0 0 0 0 0 0 0
0.3925 -0.1706 1.3560 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0694 -1.4082 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5065 -2.1949 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8144 -1.8167 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0704 -0.2371 2.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0454 1.0452 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2936 -1.7770 1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0416 -2.4074 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1449 -3.3436 -0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0784 2.5163 0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9433 -2.9289 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3690 -3.7122 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3754 -2.0423 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4149 1.1997 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4720 0.8679 -1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1925 1.9847 1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1243 3.0004 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2888 0.8445 -2.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2317 1.1765 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6687 0.9988 -2.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3985 1.9355 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3304 2.9512 -1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5780 -2.6593 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4674 2.4186 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5702 -0.0512 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8166 -2.1963 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9422 -0.7433 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9539 -0.0361 3.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7204 0.4406 3.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2882 -1.2396 3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7583 -1.1833 2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0576 -2.0732 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9479 -3.5008 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7077 -3.9639 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8964 -3.2162 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3666 -2.3853 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5040 -0.9552 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4038 0.7710 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1819 1.6294 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2521 3.4209 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3061 1.2960 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3043 0.9806 -3.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2779 1.5224 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3693 3.3314 -2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5042 -2.8217 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 22 1 0 0 0 0
4 24 1 0 0 0 0
5 28 1 0 0 0 0
8 33 1 0 0 0 0
8 55 1 0 0 0 0
9 33 2 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
14 18 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
15 40 1 0 0 0 0
16 24 2 0 0 0 0
16 25 1 0 0 0 0
17 21 2 0 0 0 0
17 41 1 0 0 0 0
18 23 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 22 2 0 0 0 0
19 44 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
23 33 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 29 1 0 0 0 0
25 28 2 0 0 0 0
25 48 1 0 0 0 0
26 31 1 0 0 0 0
26 49 1 0 0 0 0
27 32 2 0 0 0 0
27 50 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
31 34 2 0 0 0 0
31 53 1 0 0 0 0
32 34 1 0 0 0 0
32 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid
4.2 InChI
InChI=1S/C24H21ClF3NO4S/c1-15(21-11-7-18(26)13-16(21)3-2-4-24(30)31)29(23-14-19(27)8-12-22(23)28)34(32,33)20-9-5-17(25)6-10-20/h5-15H,2-4H2,1H3,(H,30,31)/t15-/m1/s1
4.3 InChIKey
IZAOBRWCUGOKNH-OAHLLOKOSA-N
4.4 Canonical SMILES
CC(C1=C(C=C(C=C1)F)CCCC(=O)O)N(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl
4.5 Isomeric SMILES
C[C@H](C1=C(C=C(C=C1)F)CCCC(=O)O)N(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)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)
