About 3-chloro-4-[[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
3-chloro-4-[[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide (PubChem CID 24959128) has the molecular formula C24H24Cl2N6O3S
and a molecular weight of 547.47 g/mol. Its IUPAC name is 3-chloro-4-[[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 3-chloro-4-[[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide |
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| PubChem CID | 24959128 |
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| Molecular Formula | C24H24Cl2N6O3S |
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| Molecular Weight | 547.47 g/mol |
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| Exact Mass | 546.10 |
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| IUPAC Name | 3-chloro-4-[[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide |
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| SMILES | Cc1cc(C#N)cc(Cl)c1Oc1ccnc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3Cl)CC2)n1 |
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| InChI | InChI=1S/C24H24Cl2N6O3S/c1-15-10-16(13-27)11-21(26)23(15)35-22-4-7-29-24(31-22)30-18-5-8-32(9-6-18)14-17-2-3-19(12-20(17)25)36(28,33)34/h2-4,7,10-12,18H,5-6,8-9,14H2,1H3,(H2,28,33,34)(H,29,30,31) |
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| InChIKey | NYNCWQWBZXHFMY-UHFFFAOYSA-N |
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| XLogP | 4.48 |
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| TPSA | 134.23 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 547.47 |
| LogP ≤ 5 | 4.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-4-[[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-[[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide (CID 24959128) is 3-chloro-4-[[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide is Cc1cc(C#N)cc(Cl)c1Oc1ccnc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3Cl)CC2)n1.
What is the InChIKey of 3-chloro-4-[[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
The InChIKey is NYNCWQWBZXHFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N6O3S/c1-15-10-16(13-27)11-21(26)23(15)35-22-4-7-29-24(31-22)30-18-5-8-32(9-6-18)14-17-2-3-19(12-20(17)25)36(28,33)34/h2-4,7,10-12,18H,5-6,8-9,14H2,1H3,(H2,28,33,34)(H,29,30,31).
What are the key properties of 3-chloro-4-[[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
3-chloro-4-[[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide has a molecular weight of 547.47 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 24959128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).