3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
-1.9088 -2.0427 -0.1408 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6255 -0.5986 -1.2080 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6566 -2.3221 -1.5414 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5998 -3.0103 0.6891 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8588 -0.1246 0.3545 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7155 -0.7441 0.8273 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4443 -1.5898 0.6156 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1509 1.9693 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4446 0.6171 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7074 2.1778 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3676 -0.5295 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1354 1.0989 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9596 -1.0882 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6549 -0.9357 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8069 -0.5218 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6936 0.3751 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6069 -0.2552 1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2137 1.8603 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4024 1.5755 -1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3158 0.9449 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9714 3.1436 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8184 2.1154 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4025 2.7601 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7842 0.4396 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4677 0.6553 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6520 3.1426 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0658 2.2783 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9962 -1.3534 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8025 -0.2168 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7804 0.9218 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1971 1.5091 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7485 -1.8029 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9903 -1.6766 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6840 -1.0429 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3237 -1.8660 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0647 0.1759 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6930 -0.9521 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3124 2.2820 -1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9418 1.1570 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9059 3.0273 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3666 3.9167 0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2406 3.4866 -0.9253 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 15 1 0 0 0 0
2 14 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 14 1 0 0 0 0
6 34 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea
4.2 InChI
InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)
4.3 InChIKey
OUDSBRTVNLOZBN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2
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)
