About N-[3,4-difluoro-6-methoxy-2-(4-methylanilino)phenyl]-1-(2-methylbut-3-enyl)cyclopropane-1-sulfinamide;ethane;fluoromethane
N-[3,4-difluoro-6-methoxy-2-(4-methylanilino)phenyl]-1-(2-methylbut-3-enyl)cyclopropane-1-sulfinamide;ethane;fluoromethane (PubChem CID 143879925) has the molecular formula C27H41F3N2O2S
and a molecular weight of 514.70 g/mol. Its IUPAC name is N-[3,4-difluoro-6-methoxy-2-(4-methylanilino)phenyl]-1-(2-methylbut-3-enyl)cyclopropane-1-sulfinamide;ethane;fluoromethane.
Molecular Properties
| Compound Name | N-[3,4-difluoro-6-methoxy-2-(4-methylanilino)phenyl]-1-(2-methylbut-3-enyl)cyclopropane-1-sulfinamide;ethane;fluoromethane |
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| PubChem CID | 143879925 |
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| Molecular Formula | C27H41F3N2O2S |
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| Molecular Weight | 514.70 g/mol |
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| Exact Mass | 514.28 |
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| IUPAC Name | N-[3,4-difluoro-6-methoxy-2-(4-methylanilino)phenyl]-1-(2-methylbut-3-enyl)cyclopropane-1-sulfinamide;ethane;fluoromethane |
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| SMILES | C=CC(C)CC1(S(=O)Nc2c(OC)cc(F)c(F)c2Nc2ccc(C)cc2)CC1.CC.CC.CF |
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| InChI | InChI=1S/C22H26F2N2O2S.2C2H6.CH3F/c1-5-14(2)13-22(10-11-22)29(27)26-20-18(28-4)12-17(23)19(24)21(20)25-16-8-6-15(3)7-9-16;3*1-2/h5-9,12,14,25-26H,1,10-11,13H2,2-4H3;2*1-2H3;1H3 |
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| InChIKey | SMAJZFQCFGNHPC-UHFFFAOYSA-N |
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| XLogP | 8.48 |
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| TPSA | 50.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.70 |
| LogP ≤ 5 | 8.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3,4-difluoro-6-methoxy-2-(4-methylanilino)phenyl]-1-(2-methylbut-3-enyl)cyclopropane-1-sulfinamide;ethane;fluoromethane?
The IUPAC name of N-[3,4-difluoro-6-methoxy-2-(4-methylanilino)phenyl]-1-(2-methylbut-3-enyl)cyclopropane-1-sulfinamide;ethane;fluoromethane (CID 143879925) is N-[3,4-difluoro-6-methoxy-2-(4-methylanilino)phenyl]-1-(2-methylbut-3-enyl)cyclopropane-1-sulfinamide;ethane;fluoromethane.
What is the SMILES notation for N-[3,4-difluoro-6-methoxy-2-(4-methylanilino)phenyl]-1-(2-methylbut-3-enyl)cyclopropane-1-sulfinamide;ethane;fluoromethane?
The canonical SMILES for N-[3,4-difluoro-6-methoxy-2-(4-methylanilino)phenyl]-1-(2-methylbut-3-enyl)cyclopropane-1-sulfinamide;ethane;fluoromethane is C=CC(C)CC1(S(=O)Nc2c(OC)cc(F)c(F)c2Nc2ccc(C)cc2)CC1.CC.CC.CF.
What is the InChIKey of N-[3,4-difluoro-6-methoxy-2-(4-methylanilino)phenyl]-1-(2-methylbut-3-enyl)cyclopropane-1-sulfinamide;ethane;fluoromethane?
The InChIKey is SMAJZFQCFGNHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O2S.2C2H6.CH3F/c1-5-14(2)13-22(10-11-22)29(27)26-20-18(28-4)12-17(23)19(24)21(20)25-16-8-6-15(3)7-9-16;3*1-2/h5-9,12,14,25-26H,1,10-11,13H2,2-4H3;2*1-2H3;1H3.
What are the key properties of N-[3,4-difluoro-6-methoxy-2-(4-methylanilino)phenyl]-1-(2-methylbut-3-enyl)cyclopropane-1-sulfinamide;ethane;fluoromethane?
N-[3,4-difluoro-6-methoxy-2-(4-methylanilino)phenyl]-1-(2-methylbut-3-enyl)cyclopropane-1-sulfinamide;ethane;fluoromethane has a molecular weight of 514.70 g/mol, XLogP of 8.48, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-difluoro-6-methoxy-2-(4-methylanilino)phenyl]-1-(2-methylbut-3-enyl)cyclopropane-1-sulfinamide;ethane;fluoromethane is sourced from PubChem (CID 143879925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).