About N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide
N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide (PubChem CID 156635822) has the molecular formula C28H21ClFN3O4S
and a molecular weight of 550.01 g/mol. Its IUPAC name is N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide.
Molecular Properties
| Compound Name | N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide |
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| PubChem CID | 156635822 |
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| Molecular Formula | C28H21ClFN3O4S |
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| Molecular Weight | 550.01 g/mol |
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| Exact Mass | 549.09 |
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| IUPAC Name | N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide |
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| SMILES | COc1ccc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(=O)(=O)Cc5ccccc5)c4F)c3c2)c(Cl)c1 |
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| InChI | InChI=1S/C28H21ClFN3O4S/c1-37-19-10-11-20(24(29)13-19)18-12-22-23(15-32-28(22)31-14-18)27(34)21-8-5-9-25(26(21)30)33-38(35,36)16-17-6-3-2-4-7-17/h2-15,33H,16H2,1H3,(H,31,32) |
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| InChIKey | LQELWGSNUSSUPG-UHFFFAOYSA-N |
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| XLogP | 6.20 |
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| TPSA | 101.15 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 550.01 |
| LogP ≤ 5 | 6.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide (CID 156635822) is N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide is COc1ccc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(=O)(=O)Cc5ccccc5)c4F)c3c2)c(Cl)c1.
What is the InChIKey of N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide?
The InChIKey is LQELWGSNUSSUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFN3O4S/c1-37-19-10-11-20(24(29)13-19)18-12-22-23(15-32-28(22)31-14-18)27(34)21-8-5-9-25(26(21)30)33-38(35,36)16-17-6-3-2-4-7-17/h2-15,33H,16H2,1H3,(H,31,32).
What are the key properties of N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide?
N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide has a molecular weight of 550.01 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 156635822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).