3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-3.7261 -0.2647 -0.6798 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8371 0.6122 -1.8358 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3750 -1.5675 -0.6932 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9380 1.0142 -0.1156 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9931 -0.8602 0.7861 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3688 0.9841 -0.6963 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0466 -0.8344 0.3869 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6995 0.7857 -0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3492 0.6122 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0255 -0.4855 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8370 0.8918 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2309 0.2600 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1120 0.4896 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6803 -0.8703 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6051 -1.6301 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2513 -1.8396 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3680 1.6586 1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4263 0.2897 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8767 0.2030 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2264 0.5513 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7853 1.5471 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1486 -0.0026 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0325 1.4699 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3906 -0.0491 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4166 1.3887 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3214 -2.3806 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0654 -2.7314 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4174 1.8730 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8612 2.6232 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4397 1.8489 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2215 1.0910 2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7956 1.6792 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2560 0.4552 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9701 1.2911 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4611 -0.4033 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 19 2 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
6 28 1 0 0 0 0
7 14 1 0 0 0 0
7 18 2 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl N-(6-propylsulfonyl-1H-benzimidazol-2-yl)carbamate
4.2 InChI
InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
4.3 InChIKey
CLSJYOLYMZNKJB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC
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)
