About N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide
N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide (PubChem CID 169251892) has the molecular formula C26H27Cl2N5O3S
and a molecular weight of 560.51 g/mol. Its IUPAC name is N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide |
|---|
| PubChem CID | 169251892 |
|---|
| Molecular Formula | C26H27Cl2N5O3S |
|---|
| Molecular Weight | 560.51 g/mol |
|---|
| Exact Mass | 559.12 |
|---|
| IUPAC Name | N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide |
|---|
| SMILES | CC(C)(c1ccc(-c2cnc(N3CC(NS(C)(=O)=O)C3)nc2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1 |
|---|
| InChI | InChI=1S/C26H27Cl2N5O3S/c1-26(2,21-10-18(12-29)24(23(28)11-21)36-9-8-27)20-6-4-17(5-7-20)19-13-30-25(31-14-19)33-15-22(16-33)32-37(3,34)35/h4-7,10-11,13-14,22,32H,8-9,15-16H2,1-3H3 |
|---|
| InChIKey | PXJSNUJJLXDIIA-UHFFFAOYSA-N |
|---|
| XLogP | 4.35 |
|---|
| TPSA | 108.21 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 560.51 |
| LogP ≤ 5 | 4.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
Analyze N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]pyrimidin-2-yl]azetidin-3-yl]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-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide (CID 169251892) is N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide is CC(C)(c1ccc(-c2cnc(N3CC(NS(C)(=O)=O)C3)nc2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide?
The InChIKey is PXJSNUJJLXDIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O3S/c1-26(2,21-10-18(12-29)24(23(28)11-21)36-9-8-27)20-6-4-17(5-7-20)19-13-30-25(31-14-19)33-15-22(16-33)32-37(3,34)35/h4-7,10-11,13-14,22,32H,8-9,15-16H2,1-3H3.
What are the key properties of N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide?
N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide has a molecular weight of 560.51 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide is sourced from PubChem (CID 169251892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).