About N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide
N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 146520323) has the molecular formula C24H25Cl2N5O3S
and a molecular weight of 534.47 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide |
|---|
| PubChem CID | 146520323 |
|---|
| Molecular Formula | C24H25Cl2N5O3S |
|---|
| Molecular Weight | 534.47 g/mol |
|---|
| Exact Mass | 533.11 |
|---|
| IUPAC Name | N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide |
|---|
| SMILES | CC(C)(c1ccc(NCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1 |
|---|
| InChI | InChI=1S/C24H25Cl2N5O3S/c1-24(2,18-12-16(14-27)22(21(26)13-18)34-11-9-25)17-4-6-19(7-5-17)29-15-20-8-10-28-23(30-20)31-35(3,32)33/h4-8,10,12-13,29H,9,11,15H2,1-3H3,(H,28,30,31) |
|---|
| InChIKey | HLTPHOZCPHCUAO-UHFFFAOYSA-N |
|---|
| XLogP | 4.93 |
|---|
| TPSA | 117.00 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 534.47 |
| LogP ≤ 5 | 4.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
Analyze N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-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-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide (CID 146520323) is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(NCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is HLTPHOZCPHCUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O3S/c1-24(2,18-12-16(14-27)22(21(26)13-18)34-11-9-25)17-4-6-19(7-5-17)29-15-20-8-10-28-23(30-20)31-35(3,32)33/h4-8,10,12-13,29H,9,11,15H2,1-3H3,(H,28,30,31).
What are the key properties of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 534.47 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 146520323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).