About (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide
(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide (PubChem CID 70662407) has the molecular formula C21H29ClFN5O6S
and a molecular weight of 534.01 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide.
Molecular Properties
| Compound Name | (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide |
|---|
| PubChem CID | 70662407 |
|---|
| Molecular Formula | C21H29ClFN5O6S |
|---|
| Molecular Weight | 534.01 g/mol |
|---|
| Exact Mass | 533.15 |
|---|
| IUPAC Name | (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide |
|---|
| SMILES | COCCN1CCN(C(=O)[C@@H](NS(=O)(=O)c2cc(F)cc(N3CCCCC3=O)c2Cl)C(N)=O)CC1 |
|---|
| InChI | InChI=1S/C21H29ClFN5O6S/c1-34-11-10-26-6-8-27(9-7-26)21(31)19(20(24)30)25-35(32,33)16-13-14(23)12-15(18(16)22)28-5-3-2-4-17(28)29/h12-13,19,25H,2-11H2,1H3,(H2,24,30)/t19-/m0/s1 |
|---|
| InChIKey | PLDUZVRLJDAOOW-IBGZPJMESA-N |
|---|
| XLogP | -0.08 |
|---|
| TPSA | 142.35 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 534.01 |
| LogP ≤ 5 | -0.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
|---|
Analyze (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide 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 (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide?
The IUPAC name of (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide (CID 70662407) is (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide.
What is the SMILES notation for (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide?
The canonical SMILES for (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide is COCCN1CCN(C(=O)[C@@H](NS(=O)(=O)c2cc(F)cc(N3CCCCC3=O)c2Cl)C(N)=O)CC1.
What is the InChIKey of (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide?
The InChIKey is PLDUZVRLJDAOOW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29ClFN5O6S/c1-34-11-10-26-6-8-27(9-7-26)21(31)19(20(24)30)25-35(32,33)16-13-14(23)12-15(18(16)22)28-5-3-2-4-17(28)29/h12-13,19,25H,2-11H2,1H3,(H2,24,30)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide?
(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide has a molecular weight of 534.01 g/mol, XLogP of -0.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropanamide is sourced from PubChem (CID 70662407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).