About [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone (PubChem CID 139831474) has the molecular formula C27H28ClN7O6S2
and a molecular weight of 646.15 g/mol. Its IUPAC name is [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone.
Molecular Properties
| Compound Name | [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone |
|---|
| PubChem CID | 139831474 |
|---|
| Molecular Formula | C27H28ClN7O6S2 |
|---|
| Molecular Weight | 646.15 g/mol |
|---|
| Exact Mass | 645.12 |
|---|
| IUPAC Name | [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone |
|---|
| SMILES | O=C(c1ncc(-c2ccncc2)cn1)N1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CC1CS(=O)(=O)N1CCOCC1 |
|---|
| InChI | InChI=1S/C27H28ClN7O6S2/c28-22-1-2-24-20(13-22)14-25(32-24)43(39,40)34-7-8-35(23(17-34)18-42(37,38)33-9-11-41-12-10-33)27(36)26-30-15-21(16-31-26)19-3-5-29-6-4-19/h1-6,13-16,23,32H,7-12,17-18H2 |
|---|
| InChIKey | MIWPXVDVEQMVFP-UHFFFAOYSA-N |
|---|
| XLogP | 1.85 |
|---|
| TPSA | 158.76 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 646.15 |
| LogP ≤ 5 | 1.85 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone 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 [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone?
The IUPAC name of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone (CID 139831474) is [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone.
What is the SMILES notation for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone?
The canonical SMILES for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone is O=C(c1ncc(-c2ccncc2)cn1)N1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CC1CS(=O)(=O)N1CCOCC1.
What is the InChIKey of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone?
The InChIKey is MIWPXVDVEQMVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O6S2/c28-22-1-2-24-20(13-22)14-25(32-24)43(39,40)34-7-8-35(23(17-34)18-42(37,38)33-9-11-41-12-10-33)27(36)26-30-15-21(16-31-26)19-3-5-29-6-4-19/h1-6,13-16,23,32H,7-12,17-18H2.
What are the key properties of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone?
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone has a molecular weight of 646.15 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone is sourced from PubChem (CID 139831474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).