About 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide
5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide (PubChem CID 11853697) has the molecular formula C25H34Cl2N6O3S
and a molecular weight of 569.56 g/mol. Its IUPAC name is 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide.
Molecular Properties
| Compound Name | 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide |
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| PubChem CID | 11853697 |
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| Molecular Formula | C25H34Cl2N6O3S |
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| Molecular Weight | 569.56 g/mol |
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| Exact Mass | 568.18 |
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| IUPAC Name | 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide |
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| SMILES | CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2C(N)=O)CC1 |
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| InChI | InChI=1S/C25H34Cl2N6O3S/c1-3-20-16-32(25-23(27)13-19(14-29-25)30-37(2,35)36)10-11-33(20)21-6-8-31(9-7-21)15-17-4-5-18(26)12-22(17)24(28)34/h4-5,12-14,20-21,30H,3,6-11,15-16H2,1-2H3,(H2,28,34)/t20-/m0/s1 |
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| InChIKey | PGWYTWILFJFQDG-FQEVSTJZSA-N |
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| XLogP | 3.42 |
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| TPSA | 111.87 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 569.56 |
| LogP ≤ 5 | 3.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide?
The IUPAC name of 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide (CID 11853697) is 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide is CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2C(N)=O)CC1.
What is the InChIKey of 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide?
The InChIKey is PGWYTWILFJFQDG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H34Cl2N6O3S/c1-3-20-16-32(25-23(27)13-19(14-29-25)30-37(2,35)36)10-11-33(20)21-6-8-31(9-7-21)15-17-4-5-18(26)12-22(17)24(28)34/h4-5,12-14,20-21,30H,3,6-11,15-16H2,1-2H3,(H2,28,34)/t20-/m0/s1.
What are the key properties of 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide?
5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide has a molecular weight of 569.56 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 11853697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).