About N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 54711565) has the molecular formula C28H35N3O6S
and a molecular weight of 541.67 g/mol. Its IUPAC name is N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide.
Molecular Properties
| Compound Name | N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide |
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| PubChem CID | 54711565 |
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| Molecular Formula | C28H35N3O6S |
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| Molecular Weight | 541.67 g/mol |
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| Exact Mass | 541.22 |
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| IUPAC Name | N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide |
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| SMILES | CCC(CC1CCCOC1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 |
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| InChI | InChI=1S/C28H35N3O6S/c1-3-19(12-18-6-5-11-36-16-18)24-14-23(32)27(28(33)37-24)26(20-9-10-20)21-7-4-8-22(13-21)30-38(34,35)25-15-31(2)17-29-25/h4,7-8,13-15,17-20,26,30,32H,3,5-6,9-12,16H2,1-2H3 |
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| InChIKey | UCDFSWLOAFTRQD-UHFFFAOYSA-N |
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| XLogP | 4.73 |
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| TPSA | 123.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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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 | 541.67 |
| LogP ≤ 5 | 4.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide (CID 54711565) is N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide is CCC(CC1CCCOC1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1.
What is the InChIKey of N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is UCDFSWLOAFTRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O6S/c1-3-19(12-18-6-5-11-36-16-18)24-14-23(32)27(28(33)37-24)26(20-9-10-20)21-7-4-8-22(13-21)30-38(34,35)25-15-31(2)17-29-25/h4,7-8,13-15,17-20,26,30,32H,3,5-6,9-12,16H2,1-2H3.
What are the key properties of N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?
N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 541.67 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 54711565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).