About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide (PubChem CID 58861432) has the molecular formula C26H29FN6O4S
and a molecular weight of 540.62 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide.
Molecular Properties
| Compound Name | N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide |
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| PubChem CID | 58861432 |
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| Molecular Formula | C26H29FN6O4S |
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| Molecular Weight | 540.62 g/mol |
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| Exact Mass | 540.20 |
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| IUPAC Name | N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide |
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| SMILES | COc1c(NC(=O)c2ccc(F)c(N3C=C(c4cccnc4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O |
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| InChI | InChI=1S/C26H29FN6O4S/c1-26(2,3)18-12-20(24(37-4)21(13-18)31-38(5,35)36)29-25(34)16-8-9-19(27)23(11-16)33-15-22(30-32-33)17-7-6-10-28-14-17/h6-15,30-32H,1-5H3,(H,29,34) |
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| InChIKey | RJUPVWXYPXRTCH-UHFFFAOYSA-N |
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| XLogP | 3.98 |
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| TPSA | 124.69 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 540.62 |
| LogP ≤ 5 | 3.98 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide (CID 58861432) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide is COc1c(NC(=O)c2ccc(F)c(N3C=C(c4cccnc4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide?
The InChIKey is RJUPVWXYPXRTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O4S/c1-26(2,3)18-12-20(24(37-4)21(13-18)31-38(5,35)36)29-25(34)16-8-9-19(27)23(11-16)33-15-22(30-32-33)17-7-6-10-28-14-17/h6-15,30-32H,1-5H3,(H,29,34).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide has a molecular weight of 540.62 g/mol, XLogP of 3.98, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide is sourced from PubChem (CID 58861432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).