About N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-pyridinyl]methanesulfonamide
N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-pyridinyl]methanesulfonamide (PubChem CID 146520860) has the molecular formula C25H25Cl2N3O4S
and a molecular weight of 534.47 g/mol. Its IUPAC name is N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-pyridinyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-pyridinyl]methanesulfonamide |
|---|
| PubChem CID | 146520860 |
|---|
| Molecular Formula | C25H25Cl2N3O4S |
|---|
| Molecular Weight | 534.47 g/mol |
|---|
| Exact Mass | 533.09 |
|---|
| IUPAC Name | N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-pyridinyl]methanesulfonamide |
|---|
| SMILES | CC(C)(c1ccc(OCc2cc(NS(C)(=O)=O)ccn2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1 |
|---|
| InChI | InChI=1S/C25H25Cl2N3O4S/c1-25(2,19-12-17(15-28)24(23(27)13-19)33-11-9-26)18-4-6-22(7-5-18)34-16-21-14-20(8-10-29-21)30-35(3,31)32/h4-8,10,12-14H,9,11,16H2,1-3H3,(H,29,30) |
|---|
| InChIKey | ZPNYUKUXEKTWGQ-UHFFFAOYSA-N |
|---|
| XLogP | 5.50 |
|---|
| TPSA | 101.31 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 534.47 |
| LogP ≤ 5 | 5.50 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
Analyze N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-pyridinyl]methanesulfonamide 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-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-pyridinyl]methanesulfonamide?
The IUPAC name of N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-pyridinyl]methanesulfonamide (CID 146520860) is N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-pyridinyl]methanesulfonamide is CC(C)(c1ccc(OCc2cc(NS(C)(=O)=O)ccn2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-pyridinyl]methanesulfonamide?
The InChIKey is ZPNYUKUXEKTWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O4S/c1-25(2,19-12-17(15-28)24(23(27)13-19)33-11-9-26)18-4-6-22(7-5-18)34-16-21-14-20(8-10-29-21)30-35(3,31)32/h4-8,10,12-14H,9,11,16H2,1-3H3,(H,29,30).
What are the key properties of N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-pyridinyl]methanesulfonamide?
N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-pyridinyl]methanesulfonamide has a molecular weight of 534.47 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-pyridinyl]methanesulfonamide is sourced from PubChem (CID 146520860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).