![2-(1,3-dioxooctahydro-2H-isoindol-2-yl)-3-phenyl-N-{4-[(2-pyrimidinylamino)sulfonyl]phenyl}propanamide](/api/spectrum/JRdNAk0s1Cx/structure.png?h=300&w=458 "2-(1,3-dioxooctahydro-2H-isoindol-2-yl)-3-phenyl-N-{4-[(2-pyrimidinylamino)sulfonyl]phenyl}propanamide")
| SpectraBase Compound ID | 9Zrya1P1doc |
|---|---|
| InChI | InChI=1S/C27H27N5O5S/c33-24(30-19-11-13-20(14-12-19)38(36,37)31-27-28-15-6-16-29-27)23(17-18-7-2-1-3-8-18)32-25(34)21-9-4-5-10-22(21)26(32)35/h1-3,6-8,11-16,21-23H,4-5,9-10,17H2,(H,30,33)(H,28,29,31) |
| InChIKey | XVQKDXYRBZICOZ-UHFFFAOYSA-N |
| Mol Weight | 533.6 g/mol |
| Molecular Formula | C27H27N5O5S |
| Exact Mass | 533.17329 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JRdNAk0s1Cx |
|---|---|
| Name | 2-(1,3-Dioxooctahydro-2H-isoindol-2-yl)-3-phenyl-N-{4-[(2-pyrimidinylamino)sulfonyl]phenyl}propanamide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 533.173290158 u |
| Formula | C27H27N5O5S |
| InChI | InChI=1S/C27H27N5O5S/c33-24(30-19-11-13-20(14-12-19)38(36,37)31-27-28-15-6-16-29-27)23(17-18-7-2-1-3-8-18)32-25(34)21-9-4-5-10-22(21)26(32)35/h1-3,6-8,11-16,21-23H,4-5,9-10,17H2,(H,30,33)(H,28,29,31) |
| InChIKey | XVQKDXYRBZICOZ-UHFFFAOYSA-N |
| Molecular Weight | 533.603 g/mol |
| SMILES | N(C(C(N1C(C2CCCCC2C1=O)=O)CC1=CC=CC=C1)=O)C1=CC=C(S(NC=2N=CC=CN2)(=O)=O)C=C1 |