About N-[[(4-methoxy-2,6-dimethyl-3-propan-2-ylphenyl)-phenylsulfanylmethylidene]-λ4-sulfanylidene]-4-methylbenzenesulfonamide
N-[[(4-methoxy-2,6-dimethyl-3-propan-2-ylphenyl)-phenylsulfanylmethylidene]-λ4-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 3632902) has the molecular formula C26H29NO3S3
and a molecular weight of 499.72 g/mol. Its IUPAC name is N-[[(4-methoxy-2,6-dimethyl-3-propan-2-ylphenyl)-phenylsulfanylmethylidene]-λ4-sulfanylidene]-4-methylbenzenesulfonamide.
Molecular Properties
| Compound Name | N-[[(4-methoxy-2,6-dimethyl-3-propan-2-ylphenyl)-phenylsulfanylmethylidene]-λ4-sulfanylidene]-4-methylbenzenesulfonamide |
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| PubChem CID | 3632902 |
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| Molecular Formula | C26H29NO3S3 |
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| Molecular Weight | 499.72 g/mol |
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| Exact Mass | 499.13 |
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| IUPAC Name | N-[[(4-methoxy-2,6-dimethyl-3-propan-2-ylphenyl)-phenylsulfanylmethylidene]-λ4-sulfanylidene]-4-methylbenzenesulfonamide |
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| SMILES | COc1cc(C)c(C(Sc2ccccc2)=S=NS(=O)(=O)c2ccc(C)cc2)c(C)c1C(C)C |
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| InChI | InChI=1S/C26H29NO3S3/c1-17(2)24-20(5)25(19(4)16-23(24)30-6)26(31-21-10-8-7-9-11-21)32-27-33(28,29)22-14-12-18(3)13-15-22/h7-17H,1-6H3 |
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| InChIKey | HEFSWNOXHKDIFX-UHFFFAOYSA-N |
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| XLogP | 6.67 |
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| TPSA | 55.73 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 499.72 |
| LogP ≤ 5 | 6.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[(4-methoxy-2,6-dimethyl-3-propan-2-ylphenyl)-phenylsulfanylmethylidene]-λ4-sulfanylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(4-methoxy-2,6-dimethyl-3-propan-2-ylphenyl)-phenylsulfanylmethylidene]-λ4-sulfanylidene]-4-methylbenzenesulfonamide (CID 3632902) is N-[[(4-methoxy-2,6-dimethyl-3-propan-2-ylphenyl)-phenylsulfanylmethylidene]-λ4-sulfanylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(4-methoxy-2,6-dimethyl-3-propan-2-ylphenyl)-phenylsulfanylmethylidene]-λ4-sulfanylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(4-methoxy-2,6-dimethyl-3-propan-2-ylphenyl)-phenylsulfanylmethylidene]-λ4-sulfanylidene]-4-methylbenzenesulfonamide is COc1cc(C)c(C(Sc2ccccc2)=S=NS(=O)(=O)c2ccc(C)cc2)c(C)c1C(C)C.
What is the InChIKey of N-[[(4-methoxy-2,6-dimethyl-3-propan-2-ylphenyl)-phenylsulfanylmethylidene]-λ4-sulfanylidene]-4-methylbenzenesulfonamide?
The InChIKey is HEFSWNOXHKDIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3S3/c1-17(2)24-20(5)25(19(4)16-23(24)30-6)26(31-21-10-8-7-9-11-21)32-27-33(28,29)22-14-12-18(3)13-15-22/h7-17H,1-6H3.
What are the key properties of N-[[(4-methoxy-2,6-dimethyl-3-propan-2-ylphenyl)-phenylsulfanylmethylidene]-λ4-sulfanylidene]-4-methylbenzenesulfonamide?
N-[[(4-methoxy-2,6-dimethyl-3-propan-2-ylphenyl)-phenylsulfanylmethylidene]-λ4-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 499.72 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-methoxy-2,6-dimethyl-3-propan-2-ylphenyl)-phenylsulfanylmethylidene]-λ4-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 3632902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).