3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
71 73 0 0 0 0 0 0 0999 V2000
-0.0589 4.6660 -0.0212 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9377 0.5971 -1.0648 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4149 -2.6737 1.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7144 -1.8102 2.3059 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 5.7570 0.6383 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3532 4.7848 -1.4057 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8789 -1.1536 0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2585 4.1786 0.9743 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6328 -0.5181 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4428 -1.7100 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5952 -0.2719 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2314 1.0879 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8392 -2.5808 -1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0857 1.5769 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6615 -3.8405 -2.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2758 1.9583 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0093 -1.2630 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2240 3.2807 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0581 2.8854 -1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6040 -1.6274 1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1000 3.7334 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7289 -0.4858 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5079 -1.2485 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6294 -1.9408 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1608 -0.3835 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0257 -4.6991 -3.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1830 -2.0353 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0652 0.3334 -1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9470 -1.5841 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9134 -2.0211 2.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0912 -2.3276 1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4006 -1.9342 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 -2.3711 2.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5000 0.4081 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1039 3.2329 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4567 -1.4053 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5525 -2.3174 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8155 -2.8667 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7623 -1.9857 -2.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7513 -4.4299 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6759 -3.5618 -2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5916 1.6120 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7431 3.2299 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0590 4.7660 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3475 0.5229 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7259 -1.0403 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1102 -0.2451 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4729 -1.8124 -1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0065 -2.9496 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6657 -1.4000 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1716 0.1592 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5569 -1.3881 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9475 -4.1479 -4.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0218 -5.0212 -2.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6307 -5.5935 -3.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2428 -2.0860 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8263 -1.0154 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1232 -2.6245 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0466 -0.1930 -2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6922 1.3487 -1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0154 3.9796 1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4624 -1.3020 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4056 -2.0563 3.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8663 -1.9165 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9677 -2.6757 3.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9141 -0.5933 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1284 0.9254 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5592 0.9555 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 3.0546 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6008 2.3738 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0290 3.4390 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 8 1 0 0 0 0
1 35 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 27 1 0 0 0 0
3 31 1 0 0 0 0
4 17 2 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 56 1 0 0 0 0
8 18 1 0 0 0 0
8 61 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 19 1 0 0 0 0
15 26 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 2 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 29 2 0 0 0 0
20 30 1 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 27 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 28 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 34 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 32 1 0 0 0 0
29 62 1 0 0 0 0
30 33 2 0 0 0 0
30 63 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[2-butyl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide
4.2 InChI
InChI=1S/C27H36N2O5S/c1-4-6-9-25-26(23-19-21(29-35(3,31)32)12-15-24(23)34-25)27(30)20-10-13-22(14-11-20)33-18-8-17-28-16-7-5-2/h10-15,19,28-29H,4-9,16-18H2,1-3H3
4.3 InChIKey
IJVZZGIAELTWBB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCNCCCC
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)
