About N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide
N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide (PubChem CID 58886433) has the molecular formula C25H27ClF2N4O3S
and a molecular weight of 537.03 g/mol. Its IUPAC name is N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide.
Molecular Properties
| Compound Name | N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide |
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| PubChem CID | 58886433 |
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| Molecular Formula | C25H27ClF2N4O3S |
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| Molecular Weight | 537.03 g/mol |
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| Exact Mass | 536.15 |
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| IUPAC Name | N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide |
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| SMILES | Nc1ncc(-c2ccc(NS(=O)(=O)CCN3CCCCC3)cc2)cc1OCc1c(F)ccc(F)c1Cl |
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| InChI | InChI=1S/C25H27ClF2N4O3S/c26-24-20(21(27)8-9-22(24)28)16-35-23-14-18(15-30-25(23)29)17-4-6-19(7-5-17)31-36(33,34)13-12-32-10-2-1-3-11-32/h4-9,14-15,31H,1-3,10-13,16H2,(H2,29,30) |
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| InChIKey | PYJBWQOVLPMCGJ-UHFFFAOYSA-N |
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| XLogP | 5.07 |
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| TPSA | 97.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.03 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide?
The IUPAC name of N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide (CID 58886433) is N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide.
What is the SMILES notation for N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide?
The canonical SMILES for N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide is Nc1ncc(-c2ccc(NS(=O)(=O)CCN3CCCCC3)cc2)cc1OCc1c(F)ccc(F)c1Cl.
What is the InChIKey of N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide?
The InChIKey is PYJBWQOVLPMCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N4O3S/c26-24-20(21(27)8-9-22(24)28)16-35-23-14-18(15-30-25(23)29)17-4-6-19(7-5-17)31-36(33,34)13-12-32-10-2-1-3-11-32/h4-9,14-15,31H,1-3,10-13,16H2,(H2,29,30).
What are the key properties of N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide?
N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide has a molecular weight of 537.03 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide is sourced from PubChem (CID 58886433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).