About N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide
N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 54737596) has the molecular formula C30H29FN2O7S2
and a molecular weight of 612.70 g/mol. Its IUPAC name is N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide |
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| PubChem CID | 54737596 |
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| Molecular Formula | C30H29FN2O7S2 |
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| Molecular Weight | 612.70 g/mol |
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| Exact Mass | 612.14 |
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| IUPAC Name | N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide |
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| SMILES | CCN(Cc1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C2CC2)c(=O)o1)S(=O)(=O)c1ccccc1 |
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| InChI | InChI=1S/C30H29FN2O7S2/c1-2-33(42(38,39)26-9-4-3-5-10-26)19-24-18-27(34)29(30(35)40-24)28(20-11-12-20)21-7-6-8-23(17-21)32-41(36,37)25-15-13-22(31)14-16-25/h3-10,13-18,20,28,32,34H,2,11-12,19H2,1H3 |
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| InChIKey | KKOAPCJSXLZPJN-UHFFFAOYSA-N |
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| XLogP | 5.04 |
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| TPSA | 133.99 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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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 | 612.70 |
| LogP ≤ 5 | 5.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide (CID 54737596) is N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide is CCN(Cc1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C2CC2)c(=O)o1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is KKOAPCJSXLZPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O7S2/c1-2-33(42(38,39)26-9-4-3-5-10-26)19-24-18-27(34)29(30(35)40-24)28(20-11-12-20)21-7-6-8-23(17-21)32-41(36,37)25-15-13-22(31)14-16-25/h3-10,13-18,20,28,32,34H,2,11-12,19H2,1H3.
What are the key properties of N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide?
N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 612.70 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 54737596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).