3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
-3.9148 -1.5454 0.2370 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1816 1.5794 -1.4616 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4349 3.2063 -0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0904 -2.7035 -0.0698 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6553 -1.4914 1.4882 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9246 -0.8800 -0.1001 N 0 0 2 0 0 0 0 0 0 0 0 0
1.2152 -0.5629 -0.5711 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7132 1.3217 0.8980 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5372 -0.4786 0.1708 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2310 -1.1967 1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5848 -1.4035 2.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5998 -0.8039 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5650 -0.8798 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5841 -0.0432 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0344 -0.4394 -1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6212 0.6609 -0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7777 0.8439 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9001 -0.1226 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5833 -0.2739 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2335 2.1058 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3839 1.1427 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5505 2.2569 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0950 -1.3462 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0675 -2.5032 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3212 3.5568 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4776 0.6053 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5653 -0.5992 2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7537 -2.1716 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7681 -2.4754 2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6285 -0.9244 3.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5322 -1.3765 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8120 0.2334 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6049 -1.9588 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8064 -0.3702 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0814 -0.1588 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5307 1.0201 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7203 -1.2519 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6502 -0.1858 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1360 -1.5116 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4573 0.0955 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2245 -1.2528 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9218 3.2464 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5340 -1.2828 -2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6418 -0.4128 -0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6376 -2.5835 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5457 -3.4531 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7769 -2.3677 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3129 0.5312 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0347 2.2496 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9704 2.7311 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9467 4.4186 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3469 3.8342 1.8060 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 18 1 0 0 0 0
1 23 1 0 0 0 0
2 16 2 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 37 1 0 0 0 0
8 21 1 0 0 0 0
8 48 1 0 0 0 0
8 49 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 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 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
4.2 InChI
InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
4.3 InChIKey
NTJOBXMMWNYJFB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
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)
