3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
1.8740 1.9617 0.5673 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0647 1.2081 -1.7386 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0236 2.8327 -0.5825 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1859 2.4425 1.8993 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5737 0.1108 -1.3118 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7023 0.4515 -0.2894 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3043 1.2852 0.5657 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0780 -1.4880 -0.3270 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7196 -0.0941 -0.2436 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7046 -1.8639 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6957 0.2900 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8966 -1.3259 -1.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8709 0.7898 -1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6556 -1.0438 1.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4726 0.9928 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8631 0.5218 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1679 0.1439 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3147 -0.2019 1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4116 -1.7336 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9481 -0.9926 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0949 -1.3383 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2463 -2.9486 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7950 -2.2157 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7561 -0.1283 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6652 -1.6157 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8273 -2.9372 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5814 0.8713 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8217 0.8950 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0390 -1.9566 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2065 -1.6221 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3429 0.8453 -2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7785 1.8209 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6512 -1.5028 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3081 -0.9456 2.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9716 0.2965 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1289 1.1118 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8140 0.7054 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0729 0.0844 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1890 -1.2899 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4504 -1.9077 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0883 -3.6898 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9897 -3.4330 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3065 -2.6775 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 15 2 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 15 1 0 0 0 0
6 35 1 0 0 0 0
7 15 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonylurea
4.2 InChI
InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
4.3 InChIKey
BOVGTQGAOIONJV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
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)
