3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 52 0 0 0 0 0 0 0999 V2000
-4.3908 -0.1511 0.6525 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6956 -0.7008 -1.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5047 2.9517 0.2321 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2785 -0.7373 1.9817 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6318 0.5017 0.2578 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9235 -3.1602 -1.4533 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4760 -2.6085 0.7307 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3099 0.6528 -0.0782 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6952 2.1260 -0.9442 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0040 -1.3460 -0.5125 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5270 0.3661 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6105 -1.1198 0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5894 -1.6640 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7211 -0.5462 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2622 -3.0744 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8806 1.9936 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7579 -1.8119 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0800 3.4054 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0969 3.8234 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0235 2.8313 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3974 -3.7226 0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2031 2.9594 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8793 1.7856 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0941 0.9963 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2384 2.0419 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9146 0.8681 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0689 -2.4087 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0019 -4.2520 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3701 0.8601 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4332 0.7357 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7518 -3.1359 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1841 -3.6568 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7856 -1.5768 2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6948 -2.8994 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7014 -1.4880 0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8618 4.1657 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5692 3.3152 -2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3238 4.8066 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6277 3.9556 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2299 1.2951 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9028 -3.7227 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1799 -4.7615 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4433 -3.1961 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3253 3.7678 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0338 1.6742 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1447 2.1571 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7790 0.0594 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4908 -1.2954 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9968 -3.8813 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3316 -4.9619 -0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9809 -4.7619 -2.3277 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 10 1 0 0 0 0
1 24 1 0 0 0 0
2 14 2 0 0 0 0
3 16 2 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 27 2 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 40 1 0 0 0 0
10 27 1 0 0 0 0
10 48 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 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 15 1 0 0 0 0
15 21 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
22 44 1 0 0 0 0
23 26 2 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl N-[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamate
4.2 InChI
InChI=1S/C18H23N3O6S/c1-4-15-12(2)11-21(16(15)22)17(23)19-10-9-13-5-7-14(8-6-13)28(25,26)20-18(24)27-3/h5-8H,4,9-11H2,1-3H3,(H,19,23)(H,20,24)
4.3 InChIKey
UZDRZEOOIXNUTE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)OC)C
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)
