About 3-[4-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonyl-N,N-diethyl-4-fluorobenzamide
3-[4-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonyl-N,N-diethyl-4-fluorobenzamide (PubChem CID 87073152) has the molecular formula C25H25FN6O3S
and a molecular weight of 508.58 g/mol. Its IUPAC name is 3-[4-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonyl-N,N-diethyl-4-fluorobenzamide.
Molecular Properties
| Compound Name | 3-[4-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonyl-N,N-diethyl-4-fluorobenzamide |
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| PubChem CID | 87073152 |
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| Molecular Formula | C25H25FN6O3S |
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| Molecular Weight | 508.58 g/mol |
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| Exact Mass | 508.17 |
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| IUPAC Name | 3-[4-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonyl-N,N-diethyl-4-fluorobenzamide |
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| SMILES | CCN(CC)C(=O)c1ccc(F)c(S(=O)(=O)c2ccc(C/N=C(\NC#N)Nc3ccncc3)cc2)c1 |
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| InChI | InChI=1S/C25H25FN6O3S/c1-3-32(4-2)24(33)19-7-10-22(26)23(15-19)36(34,35)21-8-5-18(6-9-21)16-29-25(30-17-27)31-20-11-13-28-14-12-20/h5-15H,3-4,16H2,1-2H3,(H2,28,29,30,31) |
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| InChIKey | NZWYQTPGTDDMTP-UHFFFAOYSA-N |
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| XLogP | 3.57 |
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| TPSA | 127.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.58 |
| LogP ≤ 5 | 3.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonyl-N,N-diethyl-4-fluorobenzamide?
The IUPAC name of 3-[4-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonyl-N,N-diethyl-4-fluorobenzamide (CID 87073152) is 3-[4-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonyl-N,N-diethyl-4-fluorobenzamide.
What is the SMILES notation for 3-[4-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonyl-N,N-diethyl-4-fluorobenzamide?
The canonical SMILES for 3-[4-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonyl-N,N-diethyl-4-fluorobenzamide is CCN(CC)C(=O)c1ccc(F)c(S(=O)(=O)c2ccc(C/N=C(\NC#N)Nc3ccncc3)cc2)c1.
What is the InChIKey of 3-[4-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonyl-N,N-diethyl-4-fluorobenzamide?
The InChIKey is NZWYQTPGTDDMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3S/c1-3-32(4-2)24(33)19-7-10-22(26)23(15-19)36(34,35)21-8-5-18(6-9-21)16-29-25(30-17-27)31-20-11-13-28-14-12-20/h5-15H,3-4,16H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 3-[4-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonyl-N,N-diethyl-4-fluorobenzamide?
3-[4-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonyl-N,N-diethyl-4-fluorobenzamide has a molecular weight of 508.58 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonyl-N,N-diethyl-4-fluorobenzamide is sourced from PubChem (CID 87073152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).