About 4-[[[3-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide
4-[[[3-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide (PubChem CID 155566095) has the molecular formula C29H27N5O6S
and a molecular weight of 573.63 g/mol. Its IUPAC name is 4-[[[3-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[[[3-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide |
|---|
| PubChem CID | 155566095 |
|---|
| Molecular Formula | C29H27N5O6S |
|---|
| Molecular Weight | 573.63 g/mol |
|---|
| Exact Mass | 573.17 |
|---|
| IUPAC Name | 4-[[[3-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide |
|---|
| SMILES | NS(=O)(=O)c1ccc(C/N=C/c2cccc(OCc3cn(CCCOc4ccc5ccc(=O)oc5c4)nn3)c2)cc1 |
|---|
| InChI | InChI=1S/C29H27N5O6S/c30-41(36,37)27-10-5-21(6-11-27)17-31-18-22-3-1-4-25(15-22)39-20-24-19-34(33-32-24)13-2-14-38-26-9-7-23-8-12-29(35)40-28(23)16-26/h1,3-12,15-16,18-19H,2,13-14,17,20H2,(H2,30,36,37)/b31-18+ |
|---|
| InChIKey | DAXYHRMMXOEEIK-FDAWAROLSA-N |
|---|
| XLogP | 3.70 |
|---|
| TPSA | 151.90 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 573.63 |
| LogP ≤ 5 | 3.70 |
| 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'} |
|---|
Analyze 4-[[[3-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 4-[[[3-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[3-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide (CID 155566095) is 4-[[[3-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[3-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[3-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(C/N=C/c2cccc(OCc3cn(CCCOc4ccc5ccc(=O)oc5c4)nn3)c2)cc1.
What is the InChIKey of 4-[[[3-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide?
The InChIKey is DAXYHRMMXOEEIK-FDAWAROLSA-N. The full InChI is InChI=1S/C29H27N5O6S/c30-41(36,37)27-10-5-21(6-11-27)17-31-18-22-3-1-4-25(15-22)39-20-24-19-34(33-32-24)13-2-14-38-26-9-7-23-8-12-29(35)40-28(23)16-26/h1,3-12,15-16,18-19H,2,13-14,17,20H2,(H2,30,36,37)/b31-18+.
What are the key properties of 4-[[[3-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide?
4-[[[3-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide has a molecular weight of 573.63 g/mol, XLogP of 3.70, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide is sourced from PubChem (CID 155566095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).