About 2-chloro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide
2-chloro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide (PubChem CID 118721244) has the molecular formula C31H29ClN6O3S
and a molecular weight of 601.13 g/mol. Its IUPAC name is 2-chloro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | 2-chloro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide |
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| PubChem CID | 118721244 |
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| Molecular Formula | C31H29ClN6O3S |
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| Molecular Weight | 601.13 g/mol |
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| Exact Mass | 600.17 |
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| IUPAC Name | 2-chloro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide |
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| SMILES | Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1 |
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| InChI | InChI=1S/C31H29ClN6O3S/c1-20-13-14-22-23(8-4-11-27(22)38-42(39,40)28-12-3-2-10-25(28)32)29(20)41-30-24(9-6-17-34-30)26-15-18-35-31(37-26)36-21-7-5-16-33-19-21/h2-4,6,8-15,17-18,21,33,38H,5,7,16,19H2,1H3,(H,35,36,37)/t21-/m0/s1 |
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| InChIKey | XMWUCMFVDXDRDE-NRFANRHFSA-N |
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| XLogP | 6.41 |
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| TPSA | 118.13 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 601.13 |
| LogP ≤ 5 | 6.41 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 2-chloro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide (CID 118721244) is 2-chloro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide is Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.
What is the InChIKey of 2-chloro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide?
The InChIKey is XMWUCMFVDXDRDE-NRFANRHFSA-N. The full InChI is InChI=1S/C31H29ClN6O3S/c1-20-13-14-22-23(8-4-11-27(22)38-42(39,40)28-12-3-2-10-25(28)32)29(20)41-30-24(9-6-17-34-30)26-15-18-35-31(37-26)36-21-7-5-16-33-19-21/h2-4,6,8-15,17-18,21,33,38H,5,7,16,19H2,1H3,(H,35,36,37)/t21-/m0/s1.
What are the key properties of 2-chloro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide?
2-chloro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide has a molecular weight of 601.13 g/mol, XLogP of 6.41, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide is sourced from PubChem (CID 118721244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).