3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
7.0971 2.4489 -1.3978 I 0 0 0 0 0 0 0 0 0 0 0 0
-1.2799 1.3505 0.2524 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0015 -2.2073 -0.1585 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5535 -4.4115 -0.8404 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5711 1.4452 2.5433 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8001 2.4566 1.0721 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0396 1.5811 -0.5052 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6198 2.4045 0.7951 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2839 1.8591 0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4360 -2.2962 0.6174 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0188 0.0169 1.3484 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7979 0.0307 0.9336 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5598 0.8787 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5726 1.6901 -2.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0417 0.2866 -2.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8190 0.3934 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9146 1.4618 -0.2372 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2828 0.8470 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3478 -1.1248 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0328 -1.1047 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0861 -2.2553 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6752 -2.2149 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4439 -3.3654 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9368 -3.3453 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9863 0.5739 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1063 -3.4935 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8570 1.2787 1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2941 0.4064 -0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0350 1.8161 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4719 0.9439 -1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3425 1.6487 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8640 2.5012 -2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4927 1.8494 -2.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6422 -0.4681 -2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9796 0.1473 -2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1783 -0.4811 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6396 0.0581 0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9836 2.0233 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8360 -0.2357 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5357 0.0889 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3058 0.3943 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8160 2.8840 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1339 1.4251 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9493 -4.2776 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4137 0.5555 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1700 -3.3500 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7752 -4.3530 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0249 -3.6708 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6220 -0.1128 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6991 2.3615 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6894 0.8072 -2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 22 1 0 0 0 0
4 24 1 0 0 0 0
5 27 1 0 0 0 0
8 17 1 0 0 0 0
8 42 1 0 0 0 0
9 18 1 0 0 0 0
9 43 1 0 0 0 0
10 21 1 0 0 0 0
10 26 1 0 0 0 0
11 19 1 0 0 0 0
11 39 1 0 0 0 0
12 20 1 0 0 0 0
12 25 1 0 0 0 0
12 45 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 29 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 31 2 0 0 0 0
29 50 1 0 0 0 0
30 31 1 0 0 0 0
30 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
4.2 InChI
InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1
4.3 InChIKey
RDSACQWTXKSHJT-NSHDSACASA-N
4.4 Canonical SMILES
COC1=CC(=C(C(=C1NS(=O)(=O)C2(CC2)CC(CO)O)NC3=C(C=C(C=C3)I)F)F)F
4.5 Isomeric SMILES
COC1=CC(=C(C(=C1NS(=O)(=O)C2(CC2)C[C@@H](CO)O)NC3=C(C=C(C=C3)I)F)F)F
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)
