| SpectraBase Spectrum ID |
3jSEokWoiZR |
| Name |
1-[2-Fluoranyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-nitro-phenyl]azepane |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
476.189354763 u |
| Formula |
C23H29FN4O4S |
| InChI |
InChI=1S/C23H29FN4O4S/c1-18-6-8-19(9-7-18)33(31,32)27-14-12-26(13-15-27)22-17-21(20(24)16-23(22)28(29)30)25-10-4-2-3-5-11-25/h6-9,16-17H,2-5,10-15H2,1H3 |
| InChIKey |
PAWGZZOKBSYJBZ-UHFFFAOYSA-N |
| Molecular Weight |
476.567 g/mol |
| SMILES |
C1CCN(C2=CC(=C(N(=O)=O)C=C2F)N2CCN(S(C3=CC=C(C=C3)C)(=O)=O)CC2)CCC1 |
![1-[2-Fluoranyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-nitro-phenyl]azepane](/api/spectrum/3jSEokWoiZR/structure.png?h=300&w=458 "1-[2-Fluoranyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-nitro-phenyl]azepane")
