About N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-(4-fluorophenoxy)benzenesulfonamide
N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-(4-fluorophenoxy)benzenesulfonamide (PubChem CID 76580941) has the molecular formula C29H23FN6O3S
and a molecular weight of 554.61 g/mol. Its IUPAC name is N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-(4-fluorophenoxy)benzenesulfonamide.
Molecular Properties
| Compound Name | N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-(4-fluorophenoxy)benzenesulfonamide |
|---|
| PubChem CID | 76580941 |
|---|
| Molecular Formula | C29H23FN6O3S |
|---|
| Molecular Weight | 554.61 g/mol |
|---|
| Exact Mass | 554.15 |
|---|
| IUPAC Name | N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-(4-fluorophenoxy)benzenesulfonamide |
|---|
| SMILES | C/N=C/C(=CN)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccc(Oc5ccc(F)cc5)cc4)c3)cc2n1 |
|---|
| InChI | InChI=1S/C29H23FN6O3S/c1-32-15-21(14-31)29-18-34-27-11-2-19(13-28(27)35-29)20-12-23(17-33-16-20)36-40(37,38)26-9-7-25(8-10-26)39-24-5-3-22(30)4-6-24/h2-18,36H,31H2,1H3/b21-14?,32-15+ |
|---|
| InChIKey | ZLBOXGIZKFYNIH-OSLCNJLESA-N |
|---|
| XLogP | 5.42 |
|---|
| TPSA | 132.45 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 554.61 |
| LogP ≤ 5 | 5.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Analyze N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-(4-fluorophenoxy)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 N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-(4-fluorophenoxy)benzenesulfonamide?
The IUPAC name of N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-(4-fluorophenoxy)benzenesulfonamide (CID 76580941) is N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-(4-fluorophenoxy)benzenesulfonamide.
What is the SMILES notation for N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-(4-fluorophenoxy)benzenesulfonamide?
The canonical SMILES for N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-(4-fluorophenoxy)benzenesulfonamide is C/N=C/C(=CN)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccc(Oc5ccc(F)cc5)cc4)c3)cc2n1.
What is the InChIKey of N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-(4-fluorophenoxy)benzenesulfonamide?
The InChIKey is ZLBOXGIZKFYNIH-OSLCNJLESA-N. The full InChI is InChI=1S/C29H23FN6O3S/c1-32-15-21(14-31)29-18-34-27-11-2-19(13-28(27)35-29)20-12-23(17-33-16-20)36-40(37,38)26-9-7-25(8-10-26)39-24-5-3-22(30)4-6-24/h2-18,36H,31H2,1H3/b21-14?,32-15+.
What are the key properties of N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-(4-fluorophenoxy)benzenesulfonamide?
N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-(4-fluorophenoxy)benzenesulfonamide has a molecular weight of 554.61 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-(4-fluorophenoxy)benzenesulfonamide is sourced from PubChem (CID 76580941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).