4-bromo-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;3-tert-butyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-(difluoromethoxy)-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-methyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethoxy)benzenesulfonamide
C72H68BrF5N20O12S5 — CID 159621685
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-bromo-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;3-tert-butyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-(difluoromethoxy)-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-methyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethoxy)benzenesulfonamide
SMILESCc1cc2nccc(NS(=O)(=O)c3ccc(Br)cc3)n2n1.Cc1cc2nccc(NS(=O)(=O)c3ccc(OC(F)F)cc3)n2n1.Cc1cc2nccc(NS(=O)(=O)c3cccc(C(C)(C)C)c3)n2n1.Cc1cc2nccc(NS(=O)(=O)c3cccc(OC(F)(F)F)c3)n2n1.Cc1ccc(S(=O)(=O)Nc2ccnc3cc(C)nn23)cc1
InChIInChI=1S/C17H20N4O2S.C14H11F3N4O3S.C14H12F2N4O3S.C14H14N4O2S.C13H11BrN4O2S/c1-12-10-16-18-9-8-15(21(16)19-12)20-24(22,23)14-7-5-6-13(11-14)17(2,3)4;1-9-7-13-18-6-5-12(21(13)19-9)20-25(22,23)11-4-2-3-10(8-11)24-14(15,16)17;1-9-8-13-17-7-6-12(20(13)18-9)19-24(21,22)11-4-2-10(3-5-11)23-14(15)16;1-10-3-5-12(6-4-10)21(19,20)17-13-7-8-15-14-9-11(2)16-18(13)14;1-9-8-13-15-7-6-12(18(13)16-9)17-21(19,20)11-4-2-10(14)3-5-11/h5-11,20H,1-4H3;2-8,20H,1H3;2-8,14,19H,1H3;3-9,17H,1-2H3;2-8,17H,1H3
InChIKeyMNYWYELWTIBATE-UHFFFAOYSA-N
MW1740.69 g/mol
LogP13.06
Rot. Bonds18
About 4-bromo-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;3-tert-butyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-(difluoromethoxy)-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-methyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethoxy)benzenesulfonamide
4-bromo-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;3-tert-butyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-(difluoromethoxy)-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-methyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 159621685) has the molecular formula C72H68BrF5N20O12S5 and a molecular weight of 1740.69 g/mol. Its IUPAC name is 4-bromo-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;3-tert-butyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-(difluoromethoxy)-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-methyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethoxy)benzenesulfonamide.
Molecular Properties
| Compound Name | 4-bromo-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;3-tert-butyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-(difluoromethoxy)-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-methyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethoxy)benzenesulfonamide |
|---|---|
| PubChem CID | 159621685 |
| Molecular Formula | C72H68BrF5N20O12S5 |
| Molecular Weight | 1740.69 g/mol |
| Exact Mass | 1738.30 |
| IUPAC Name | 4-bromo-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;3-tert-butyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-(difluoromethoxy)-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-methyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethoxy)benzenesulfonamide |
| SMILES | Cc1cc2nccc(NS(=O)(=O)c3ccc(Br)cc3)n2n1.Cc1cc2nccc(NS(=O)(=O)c3ccc(OC(F)F)cc3)n2n1.Cc1cc2nccc(NS(=O)(=O)c3cccc(C(C)(C)C)c3)n2n1.Cc1cc2nccc(NS(=O)(=O)c3cccc(OC(F)(F)F)c3)n2n1.Cc1ccc(S(=O)(=O)Nc2ccnc3cc(C)nn23)cc1 |
| InChI | InChI=1S/C17H20N4O2S.C14H11F3N4O3S.C14H12F2N4O3S.C14H14N4O2S.C13H11BrN4O2S/c1-12-10-16-18-9-8-15(21(16)19-12)20-24(22,23)14-7-5-6-13(11-14)17(2,3)4;1-9-7-13-18-6-5-12(21(13)19-9)20-25(22,23)11-4-2-3-10(8-11)24-14(15,16)17;1-9-8-13-17-7-6-12(20(13)18-9)19-24(21,22)11-4-2-10(3-5-11)23-14(15)16;1-10-3-5-12(6-4-10)21(19,20)17-13-7-8-15-14-9-11(2)16-18(13)14;1-9-8-13-15-7-6-12(18(13)16-9)17-21(19,20)11-4-2-10(14)3-5-11/h5-11,20H,1-4H3;2-8,20H,1H3;2-8,14,19H,1H3;3-9,17H,1-2H3;2-8,17H,1H3 |
| InChIKey | MNYWYELWTIBATE-UHFFFAOYSA-N |
| XLogP | 13.06 |
| TPSA | 400.26 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 115 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1740.69 |
| LogP ≤ 5 | 13.06 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 27 |
Frequently Asked Questions
What is the IUPAC name of 4-bromo-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;3-tert-butyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-(difluoromethoxy)-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-methyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;3-tert-butyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-(difluoromethoxy)-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-methyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethoxy)benzenesulfonamide (CID 159621685) is 4-bromo-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;3-tert-butyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-(difluoromethoxy)-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-methyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;3-tert-butyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-(difluoromethoxy)-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-methyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;3-tert-butyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-(difluoromethoxy)-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-methyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethoxy)benzenesulfonamide is Cc1cc2nccc(NS(=O)(=O)c3ccc(Br)cc3)n2n1.Cc1cc2nccc(NS(=O)(=O)c3ccc(OC(F)F)cc3)n2n1.Cc1cc2nccc(NS(=O)(=O)c3cccc(C(C)(C)C)c3)n2n1.Cc1cc2nccc(NS(=O)(=O)c3cccc(OC(F)(F)F)c3)n2n1.Cc1ccc(S(=O)(=O)Nc2ccnc3cc(C)nn23)cc1.
What is the InChIKey of 4-bromo-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;3-tert-butyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-(difluoromethoxy)-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-methyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is MNYWYELWTIBATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S.C14H11F3N4O3S.C14H12F2N4O3S.C14H14N4O2S.C13H11BrN4O2S/c1-12-10-16-18-9-8-15(21(16)19-12)20-24(22,23)14-7-5-6-13(11-14)17(2,3)4;1-9-7-13-18-6-5-12(21(13)19-9)20-25(22,23)11-4-2-3-10(8-11)24-14(15,16)17;1-9-8-13-17-7-6-12(20(13)18-9)19-24(21,22)11-4-2-10(3-5-11)23-14(15)16;1-10-3-5-12(6-4-10)21(19,20)17-13-7-8-15-14-9-11(2)16-18(13)14;1-9-8-13-15-7-6-12(18(13)16-9)17-21(19,20)11-4-2-10(14)3-5-11/h5-11,20H,1-4H3;2-8,20H,1H3;2-8,14,19H,1H3;3-9,17H,1-2H3;2-8,17H,1H3.
What are the key properties of 4-bromo-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;3-tert-butyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-(difluoromethoxy)-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-methyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethoxy)benzenesulfonamide?
4-bromo-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;3-tert-butyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-(difluoromethoxy)-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-methyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 1740.69 g/mol, XLogP of 13.06, 18 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;3-tert-butyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-(difluoromethoxy)-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;4-methyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide;N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 159621685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159621685 — identifiers, structure, computed properties (public domain)
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