About N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]-1-phenylmethanesulfonamide
N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]-1-phenylmethanesulfonamide (PubChem CID 59159672) has the molecular formula C29H28ClNO5S
and a molecular weight of 538.07 g/mol. Its IUPAC name is N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]-1-phenylmethanesulfonamide.
Molecular Properties
| Compound Name | N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]-1-phenylmethanesulfonamide |
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| PubChem CID | 59159672 |
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| Molecular Formula | C29H28ClNO5S |
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| Molecular Weight | 538.07 g/mol |
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| Exact Mass | 537.14 |
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| IUPAC Name | N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]-1-phenylmethanesulfonamide |
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| SMILES | Cc1cc(-c2cccc(NS(=O)(=O)Cc3ccccc3)c2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O |
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| InChI | InChI=1S/C29H28ClNO5S/c1-19-15-24(21-11-8-12-22(16-21)31-37(34,35)18-20-9-4-2-5-10-20)25(30)17-23(19)26-27(32)29(36-28(26)33)13-6-3-7-14-29/h2,4-5,8-12,15-17,31-32H,3,6-7,13-14,18H2,1H3 |
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| InChIKey | ASRKNJVDFWYMNO-UHFFFAOYSA-N |
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| XLogP | 6.79 |
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| TPSA | 92.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 538.07 |
| LogP ≤ 5 | 6.79 |
| 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-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]-1-phenylmethanesulfonamide (CID 59159672) is N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]-1-phenylmethanesulfonamide is Cc1cc(-c2cccc(NS(=O)(=O)Cc3ccccc3)c2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O.
What is the InChIKey of N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]-1-phenylmethanesulfonamide?
The InChIKey is ASRKNJVDFWYMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClNO5S/c1-19-15-24(21-11-8-12-22(16-21)31-37(34,35)18-20-9-4-2-5-10-20)25(30)17-23(19)26-27(32)29(36-28(26)33)13-6-3-7-14-29/h2,4-5,8-12,15-17,31-32H,3,6-7,13-14,18H2,1H3.
What are the key properties of N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]-1-phenylmethanesulfonamide?
N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]-1-phenylmethanesulfonamide has a molecular weight of 538.07 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 59159672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).