About 4-[[[2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalen-1-yl]methylideneamino]methyl]benzenesulfonamide
4-[[[2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalen-1-yl]methylideneamino]methyl]benzenesulfonamide (PubChem CID 155519626) has the molecular formula C33H29N5O6S
and a molecular weight of 623.69 g/mol. Its IUPAC name is 4-[[[2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalen-1-yl]methylideneamino]methyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[[[2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalen-1-yl]methylideneamino]methyl]benzenesulfonamide |
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| PubChem CID | 155519626 |
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| Molecular Formula | C33H29N5O6S |
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| Molecular Weight | 623.69 g/mol |
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| Exact Mass | 623.18 |
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| IUPAC Name | 4-[[[2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalen-1-yl]methylideneamino]methyl]benzenesulfonamide |
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| SMILES | NS(=O)(=O)c1ccc(C/N=C/c2c(OCc3cn(CCCOc4ccc5ccc(=O)oc5c4)nn3)ccc3ccccc23)cc1 |
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| InChI | InChI=1S/C33H29N5O6S/c34-45(40,41)28-12-6-23(7-13-28)19-35-20-30-29-5-2-1-4-24(29)9-14-31(30)43-22-26-21-38(37-36-26)16-3-17-42-27-11-8-25-10-15-33(39)44-32(25)18-27/h1-2,4-15,18,20-21H,3,16-17,19,22H2,(H2,34,40,41)/b35-20+ |
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| InChIKey | YQXQVCTZLMEEGM-JEPNHJGPSA-N |
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| XLogP | 4.85 |
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| TPSA | 151.90 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 623.69 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[[2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalen-1-yl]methylideneamino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalen-1-yl]methylideneamino]methyl]benzenesulfonamide (CID 155519626) is 4-[[[2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalen-1-yl]methylideneamino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalen-1-yl]methylideneamino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalen-1-yl]methylideneamino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(C/N=C/c2c(OCc3cn(CCCOc4ccc5ccc(=O)oc5c4)nn3)ccc3ccccc23)cc1.
What is the InChIKey of 4-[[[2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalen-1-yl]methylideneamino]methyl]benzenesulfonamide?
The InChIKey is YQXQVCTZLMEEGM-JEPNHJGPSA-N. The full InChI is InChI=1S/C33H29N5O6S/c34-45(40,41)28-12-6-23(7-13-28)19-35-20-30-29-5-2-1-4-24(29)9-14-31(30)43-22-26-21-38(37-36-26)16-3-17-42-27-11-8-25-10-15-33(39)44-32(25)18-27/h1-2,4-15,18,20-21H,3,16-17,19,22H2,(H2,34,40,41)/b35-20+.
What are the key properties of 4-[[[2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalen-1-yl]methylideneamino]methyl]benzenesulfonamide?
4-[[[2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalen-1-yl]methylideneamino]methyl]benzenesulfonamide has a molecular weight of 623.69 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalen-1-yl]methylideneamino]methyl]benzenesulfonamide is sourced from PubChem (CID 155519626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).