About N-[(2S)-3-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide
N-[(2S)-3-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide (PubChem CID 70662508) has the molecular formula C20H29ClFN5O5S
and a molecular weight of 506.00 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide.
Molecular Properties
| Compound Name | N-[(2S)-3-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide |
|---|
| PubChem CID | 70662508 |
|---|
| Molecular Formula | C20H29ClFN5O5S |
|---|
| Molecular Weight | 506.00 g/mol |
|---|
| Exact Mass | 505.16 |
|---|
| IUPAC Name | N-[(2S)-3-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide |
|---|
| SMILES | NC[C@H](NS(=O)(=O)c1cc(F)cc(N2CCCCC2=O)c1Cl)C(=O)N1CCN(CCO)CC1 |
|---|
| InChI | InChI=1S/C20H29ClFN5O5S/c21-19-16(27-4-2-1-3-18(27)29)11-14(22)12-17(19)33(31,32)24-15(13-23)20(30)26-7-5-25(6-8-26)9-10-28/h11-12,15,24,28H,1-10,13,23H2/t15-/m0/s1 |
|---|
| InChIKey | ZQMNGDJRISWYGM-HNNXBMFYSA-N |
|---|
| XLogP | -0.26 |
|---|
| TPSA | 136.28 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 506.00 |
| LogP ≤ 5 | -0.26 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze N-[(2S)-3-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide 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-[(2S)-3-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[(2S)-3-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide (CID 70662508) is N-[(2S)-3-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-3-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-3-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide is NC[C@H](NS(=O)(=O)c1cc(F)cc(N2CCCCC2=O)c1Cl)C(=O)N1CCN(CCO)CC1.
What is the InChIKey of N-[(2S)-3-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide?
The InChIKey is ZQMNGDJRISWYGM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29ClFN5O5S/c21-19-16(27-4-2-1-3-18(27)29)11-14(22)12-17(19)33(31,32)24-15(13-23)20(30)26-7-5-25(6-8-26)9-10-28/h11-12,15,24,28H,1-10,13,23H2/t15-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide?
N-[(2S)-3-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide has a molecular weight of 506.00 g/mol, XLogP of -0.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 70662508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).