About 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 58890974) has the molecular formula C22H23BrF3N5O3S
and a molecular weight of 574.42 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide |
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| PubChem CID | 58890974 |
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| Molecular Formula | C22H23BrF3N5O3S |
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| Molecular Weight | 574.42 g/mol |
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| Exact Mass | 573.07 |
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| IUPAC Name | 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide |
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| SMILES | CC[C@H](CO)Nc1nc(Nc2ccc(S(=O)(=O)NCc3ccc(C(F)(F)F)cc3)cc2)ncc1Br |
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| InChI | InChI=1S/C22H23BrF3N5O3S/c1-2-16(13-32)29-20-19(23)12-27-21(31-20)30-17-7-9-18(10-8-17)35(33,34)28-11-14-3-5-15(6-4-14)22(24,25)26/h3-10,12,16,28,32H,2,11,13H2,1H3,(H2,27,29,30,31)/t16-/m1/s1 |
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| InChIKey | NGKJZKMAMLIWOF-MRXNPFEDSA-N |
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| XLogP | 4.66 |
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| TPSA | 116.24 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 574.42 |
| LogP ≤ 5 | 4.66 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (CID 58890974) is 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is CC[C@H](CO)Nc1nc(Nc2ccc(S(=O)(=O)NCc3ccc(C(F)(F)F)cc3)cc2)ncc1Br.
What is the InChIKey of 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is NGKJZKMAMLIWOF-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23BrF3N5O3S/c1-2-16(13-32)29-20-19(23)12-27-21(31-20)30-17-7-9-18(10-8-17)35(33,34)28-11-14-3-5-15(6-4-14)22(24,25)26/h3-10,12,16,28,32H,2,11,13H2,1H3,(H2,27,29,30,31)/t16-/m1/s1.
What are the key properties of 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 574.42 g/mol, XLogP of 4.66, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 58890974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).