About 3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide
3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide (PubChem CID 162665702) has the molecular formula C30H28FN5O3S
and a molecular weight of 557.65 g/mol. Its IUPAC name is 3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide |
|---|
| PubChem CID | 162665702 |
|---|
| Molecular Formula | C30H28FN5O3S |
|---|
| Molecular Weight | 557.65 g/mol |
|---|
| Exact Mass | 557.19 |
|---|
| IUPAC Name | 3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide |
|---|
| SMILES | COc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)c2)c1 |
|---|
| InChI | InChI=1S/C30H28FN5O3S/c1-39-25-12-5-10-22(18-25)28-29(36-30(35-28)21-8-3-2-4-9-21)23-14-17-33-27(19-23)32-15-7-16-34-40(37,38)26-13-6-11-24(31)20-26/h2-6,8-14,17-20,34H,7,15-16H2,1H3,(H,32,33)(H,35,36) |
|---|
| InChIKey | UOVDXPSHWMOCEU-UHFFFAOYSA-N |
|---|
| XLogP | 5.73 |
|---|
| TPSA | 109.00 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 557.65 |
| LogP ≤ 5 | 5.73 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]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 3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide (CID 162665702) is 3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide is COc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)c2)c1.
What is the InChIKey of 3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide?
The InChIKey is UOVDXPSHWMOCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O3S/c1-39-25-12-5-10-22(18-25)28-29(36-30(35-28)21-8-3-2-4-9-21)23-14-17-33-27(19-23)32-15-7-16-34-40(37,38)26-13-6-11-24(31)20-26/h2-6,8-14,17-20,34H,7,15-16H2,1H3,(H,32,33)(H,35,36).
What are the key properties of 3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide?
3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide has a molecular weight of 557.65 g/mol, XLogP of 5.73, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 162665702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).