3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-4.2692 1.7087 -1.2545 S 0 0 0 0 0 0 0 0 0 0 0 0
7.5145 1.9912 0.3783 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2992 1.2083 0.2201 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7101 1.7877 -1.0979 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6979 1.0693 -2.4249 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7291 0.1890 1.8495 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4701 -2.2490 -0.9701 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5741 1.0476 0.1792 N 0 0 1 0 0 0 0 0 0 0 0 0
1.6915 -3.3864 -0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3887 -1.7767 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0489 -2.3469 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2982 -3.2432 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1692 -0.9290 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2844 0.4375 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9129 -1.5391 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2386 -0.7482 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1529 1.2429 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0817 0.6080 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6397 -0.9737 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9057 1.7034 1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2357 0.2426 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5237 0.6864 2.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6537 3.3790 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3352 -2.2053 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5973 0.6938 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2635 1.1485 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2626 0.6801 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5851 1.5861 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5842 1.1178 1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2741 -4.7010 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2455 1.5708 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0481 -1.5070 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1295 -2.4205 0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6058 -2.2068 1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8802 -3.9069 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4155 -3.7151 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8168 -2.5847 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2114 2.3050 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6365 2.5026 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0265 2.1642 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8483 -0.1474 2.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7670 1.1535 3.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0471 3.8969 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5649 3.3682 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0032 3.8879 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8260 -3.3291 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7633 1.1667 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7617 0.3299 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3224 0.9460 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1004 1.9388 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0986 1.1060 2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9547 -4.8724 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8276 -4.7652 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4713 -5.4414 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 8 1 0 0 0 0
1 23 1 0 0 0 0
2 31 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
6 22 1 0 0 0 0
6 49 1 0 0 0 0
7 24 2 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
9 24 1 0 0 0 0
9 30 1 0 0 0 0
9 46 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 38 1 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 31 2 0 0 0 0
28 50 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-cyclopropyl-2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
4.2 InChI
InChI=1S/C22H23FN2O5S/c1-24-22(27)20-17-11-16(13-3-4-13)18(25(9-10-26)31(2,28)29)12-19(17)30-21(20)14-5-7-15(23)8-6-14/h5-8,11-13,26H,3-4,9-10H2,1-2H3,(H,24,27)
4.3 InChIKey
WTDWVLJJJOTABN-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)C1=C(OC2=CC(=C(C=C21)C3CC3)N(CCO)S(=O)(=O)C)C4=CC=C(C=C4)F
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)
