About 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide (PubChem CID 58890935) has the molecular formula C21H23BrClN5O3S
and a molecular weight of 540.87 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide |
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| PubChem CID | 58890935 |
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| Molecular Formula | C21H23BrClN5O3S |
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| Molecular Weight | 540.87 g/mol |
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| Exact Mass | 539.04 |
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| IUPAC Name | 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide |
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| SMILES | C[C@H](CO)Nc1nc(Nc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2)ncc1Br |
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| InChI | InChI=1S/C21H23BrClN5O3S/c1-14(13-29)26-20-19(22)12-24-21(28-20)27-17-6-8-18(9-7-17)32(30,31)25-11-10-15-2-4-16(23)5-3-15/h2-9,12,14,25,29H,10-11,13H2,1H3,(H2,24,26,27,28)/t14-/m1/s1 |
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| InChIKey | NJMQSCXETRCMLD-CQSZACIVSA-N |
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| XLogP | 3.95 |
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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 | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 540.87 |
| LogP ≤ 5 | 3.95 |
| 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-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide (CID 58890935) is 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide is C[C@H](CO)Nc1nc(Nc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2)ncc1Br.
What is the InChIKey of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide?
The InChIKey is NJMQSCXETRCMLD-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23BrClN5O3S/c1-14(13-29)26-20-19(22)12-24-21(28-20)27-17-6-8-18(9-7-17)32(30,31)25-11-10-15-2-4-16(23)5-3-15/h2-9,12,14,25,29H,10-11,13H2,1H3,(H2,24,26,27,28)/t14-/m1/s1.
What are the key properties of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide?
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide has a molecular weight of 540.87 g/mol, XLogP of 3.95, 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-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 58890935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).