About 4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-fluorophenyl)benzenesulfonamide
4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-fluorophenyl)benzenesulfonamide (PubChem CID 58886011) has the molecular formula C31H32FN5O4S
and a molecular weight of 589.69 g/mol. Its IUPAC name is 4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-fluorophenyl)benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-fluorophenyl)benzenesulfonamide |
|---|
| PubChem CID | 58886011 |
|---|
| Molecular Formula | C31H32FN5O4S |
|---|
| Molecular Weight | 589.69 g/mol |
|---|
| Exact Mass | 589.22 |
|---|
| IUPAC Name | 4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-fluorophenyl)benzenesulfonamide |
|---|
| SMILES | CC1CN(C(=O)c2ccc(-c3cnc(N)c(OCc4ccc(S(=O)(=O)Nc5ccc(F)cc5)cc4)c3)cc2)CC(C)N1 |
|---|
| InChI | InChI=1S/C31H32FN5O4S/c1-20-17-37(18-21(2)35-20)31(38)24-7-5-23(6-8-24)25-15-29(30(33)34-16-25)41-19-22-3-13-28(14-4-22)42(39,40)36-27-11-9-26(32)10-12-27/h3-16,20-21,35-36H,17-19H2,1-2H3,(H2,33,34) |
|---|
| InChIKey | RLPGCHJIIMGCAP-UHFFFAOYSA-N |
|---|
| XLogP | 4.67 |
|---|
| TPSA | 126.65 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 589.69 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'} |
|---|
Analyze 4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-fluorophenyl)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-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-fluorophenyl)benzenesulfonamide?
The IUPAC name of 4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-fluorophenyl)benzenesulfonamide (CID 58886011) is 4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for 4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-fluorophenyl)benzenesulfonamide?
The canonical SMILES for 4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-fluorophenyl)benzenesulfonamide is CC1CN(C(=O)c2ccc(-c3cnc(N)c(OCc4ccc(S(=O)(=O)Nc5ccc(F)cc5)cc4)c3)cc2)CC(C)N1.
What is the InChIKey of 4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-fluorophenyl)benzenesulfonamide?
The InChIKey is RLPGCHJIIMGCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O4S/c1-20-17-37(18-21(2)35-20)31(38)24-7-5-23(6-8-24)25-15-29(30(33)34-16-25)41-19-22-3-13-28(14-4-22)42(39,40)36-27-11-9-26(32)10-12-27/h3-16,20-21,35-36H,17-19H2,1-2H3,(H2,33,34).
What are the key properties of 4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-fluorophenyl)benzenesulfonamide?
4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-fluorophenyl)benzenesulfonamide has a molecular weight of 589.69 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 58886011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).