About N-[[4-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]phenyl]methyl]propan-1-amine
N-[[4-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]phenyl]methyl]propan-1-amine (PubChem CID 20613803) has the molecular formula C25H27ClN2O2S
and a molecular weight of 455.02 g/mol. Its IUPAC name is N-[[4-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]phenyl]methyl]propan-1-amine.
Molecular Properties
| Compound Name | N-[[4-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]phenyl]methyl]propan-1-amine |
|---|
| PubChem CID | 20613803 |
|---|
| Molecular Formula | C25H27ClN2O2S |
|---|
| Molecular Weight | 455.02 g/mol |
|---|
| Exact Mass | 454.15 |
|---|
| IUPAC Name | N-[[4-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]phenyl]methyl]propan-1-amine |
|---|
| SMILES | CCCNCc1ccc(C2CCc3ccccc3N2S(=O)(=O)c2ccc(Cl)cc2)cc1 |
|---|
| InChI | InChI=1S/C25H27ClN2O2S/c1-2-17-27-18-19-7-9-21(10-8-19)25-16-11-20-5-3-4-6-24(20)28(25)31(29,30)23-14-12-22(26)13-15-23/h3-10,12-15,25,27H,2,11,16-18H2,1H3 |
|---|
| InChIKey | KPLQDHVSFHPRKA-UHFFFAOYSA-N |
|---|
| XLogP | 5.72 |
|---|
| TPSA | 49.41 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 455.02 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze N-[[4-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]phenyl]methyl]propan-1-amine 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-[[4-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]phenyl]methyl]propan-1-amine (CID 20613803) is N-[[4-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]phenyl]methyl]propan-1-amine is CCCNCc1ccc(C2CCc3ccccc3N2S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[[4-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]phenyl]methyl]propan-1-amine?
The InChIKey is KPLQDHVSFHPRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O2S/c1-2-17-27-18-19-7-9-21(10-8-19)25-16-11-20-5-3-4-6-24(20)28(25)31(29,30)23-14-12-22(26)13-15-23/h3-10,12-15,25,27H,2,11,16-18H2,1H3.
What are the key properties of N-[[4-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]phenyl]methyl]propan-1-amine?
N-[[4-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]phenyl]methyl]propan-1-amine has a molecular weight of 455.02 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 20613803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).