3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
0.6028 -2.5729 -0.2386 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3659 -1.1044 1.6626 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5443 -3.1883 1.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9369 -3.3636 -1.4075 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1284 2.3381 -1.0336 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7759 -0.4787 -0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8508 -1.7219 -0.5304 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7422 0.2290 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3378 1.6956 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1502 0.1112 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5076 2.5141 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3170 0.9323 -1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9194 2.3900 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6573 -1.0924 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7655 -1.2434 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0286 -0.6369 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3907 -0.8326 -1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5845 0.8404 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9452 0.4132 1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3074 0.2175 -1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5408 1.9345 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8492 2.6193 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7488 -0.2477 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2984 1.7691 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9612 2.1402 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8796 0.4620 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3889 -0.9386 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7819 2.1802 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2865 3.5674 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3610 0.8832 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7133 0.5001 -1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6296 2.8649 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9858 2.9318 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8938 -0.4893 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1892 -1.6982 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5383 -0.9526 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1826 -1.2986 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1307 0.8704 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7913 0.5336 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2779 1.9022 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9458 3.0821 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5873 3.4100 1.1486 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 21 2 0 0 0 0
6 8 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 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 13 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 22 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-(4-acetylphenyl)sulfonyl-3-cyclohexylurea
4.2 InChI
InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)
4.3 InChIKey
VGZSUPCWNCWDAN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2
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)
