About N-[5-chloro-6-[4-[1-[(4-chloro-2-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;ethane
N-[5-chloro-6-[4-[1-[(4-chloro-2-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;ethane (PubChem CID 143280329) has the molecular formula C29H44Cl2N6O2S
and a molecular weight of 611.68 g/mol. Its IUPAC name is N-[5-chloro-6-[4-[1-[(4-chloro-2-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;ethane.
Molecular Properties
| Compound Name | N-[5-chloro-6-[4-[1-[(4-chloro-2-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;ethane |
|---|
| PubChem CID | 143280329 |
|---|
| Molecular Formula | C29H44Cl2N6O2S |
|---|
| Molecular Weight | 611.68 g/mol |
|---|
| Exact Mass | 610.26 |
|---|
| IUPAC Name | N-[5-chloro-6-[4-[1-[(4-chloro-2-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;ethane |
|---|
| SMILES | CC.CC.CCC1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2C#N)CC1 |
|---|
| InChI | InChI=1S/C25H32Cl2N6O2S.2C2H6/c1-3-22-17-32(25-24(27)13-21(15-29-25)30-36(2,34)35)10-11-33(22)23-6-8-31(9-7-23)16-18-4-5-20(26)12-19(18)14-28;2*1-2/h4-5,12-13,15,22-23,30H,3,6-11,16-17H2,1-2H3;2*1-2H3 |
|---|
| InChIKey | INNRQEHFEMUMEI-UHFFFAOYSA-N |
|---|
| XLogP | 6.25 |
|---|
| TPSA | 92.57 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 611.68 |
| LogP ≤ 5 | 6.25 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze N-[5-chloro-6-[4-[1-[(4-chloro-2-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;ethane 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-[5-chloro-6-[4-[1-[(4-chloro-2-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;ethane?
The IUPAC name of N-[5-chloro-6-[4-[1-[(4-chloro-2-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;ethane (CID 143280329) is N-[5-chloro-6-[4-[1-[(4-chloro-2-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;ethane.
What is the SMILES notation for N-[5-chloro-6-[4-[1-[(4-chloro-2-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;ethane?
The canonical SMILES for N-[5-chloro-6-[4-[1-[(4-chloro-2-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;ethane is CC.CC.CCC1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2C#N)CC1.
What is the InChIKey of N-[5-chloro-6-[4-[1-[(4-chloro-2-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;ethane?
The InChIKey is INNRQEHFEMUMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N6O2S.2C2H6/c1-3-22-17-32(25-24(27)13-21(15-29-25)30-36(2,34)35)10-11-33(22)23-6-8-31(9-7-23)16-18-4-5-20(26)12-19(18)14-28;2*1-2/h4-5,12-13,15,22-23,30H,3,6-11,16-17H2,1-2H3;2*1-2H3.
What are the key properties of N-[5-chloro-6-[4-[1-[(4-chloro-2-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;ethane?
N-[5-chloro-6-[4-[1-[(4-chloro-2-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;ethane has a molecular weight of 611.68 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-[4-[1-[(4-chloro-2-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;ethane is sourced from PubChem (CID 143280329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).