4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylphenyl]sulfonylbenzamide
C49H59ClN6O5S — CID 131976081
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylphenyl]sulfonylbenzamide
SMILESCOCCN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc4[nH]ccc34)cc2C)CC1
InChIInChI=1S/C49H59ClN6O5S/c1-34-30-40(13-15-44(34)52-38-18-22-54(23-19-38)28-29-60-4)62(58,59)53-48(57)42-14-12-39(31-47(42)61-46-7-5-6-45-41(46)17-21-51-45)56-26-24-55(25-27-56)33-36-16-20-49(2,3)32-43(36)35-8-10-37(50)11-9-35/h5-15,17,21,30-31,38,51-52H,16,18-20,22-29,32-33H2,1-4H3,(H,53,57)
InChIKeyJVZHQOGKJLGOAW-UHFFFAOYSA-N
MW879.57 g/mol
LogP9.35
Rot. Bonds14
About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylphenyl]sulfonylbenzamide
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylphenyl]sulfonylbenzamide (PubChem CID 131976081) has the molecular formula C49H59ClN6O5S and a molecular weight of 879.57 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylphenyl]sulfonylbenzamide.
Molecular Properties
| Compound Name | 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylphenyl]sulfonylbenzamide |
|---|---|
| PubChem CID | 131976081 |
| Molecular Formula | C49H59ClN6O5S |
| Molecular Weight | 879.57 g/mol |
| Exact Mass | 878.40 |
| IUPAC Name | 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylphenyl]sulfonylbenzamide |
| SMILES | COCCN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc4[nH]ccc34)cc2C)CC1 |
| InChI | InChI=1S/C49H59ClN6O5S/c1-34-30-40(13-15-44(34)52-38-18-22-54(23-19-38)28-29-60-4)62(58,59)53-48(57)42-14-12-39(31-47(42)61-46-7-5-6-45-41(46)17-21-51-45)56-26-24-55(25-27-56)33-36-16-20-49(2,3)32-43(36)35-8-10-37(50)11-9-35/h5-15,17,21,30-31,38,51-52H,16,18-20,22-29,32-33H2,1-4H3,(H,53,57) |
| InChIKey | JVZHQOGKJLGOAW-UHFFFAOYSA-N |
| XLogP | 9.35 |
| TPSA | 119.24 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 62 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 879.57 |
| LogP ≤ 5 | 9.35 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylphenyl]sulfonylbenzamide?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylphenyl]sulfonylbenzamide (CID 131976081) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylphenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylphenyl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylphenyl]sulfonylbenzamide is COCCN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc4[nH]ccc34)cc2C)CC1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylphenyl]sulfonylbenzamide?
The InChIKey is JVZHQOGKJLGOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H59ClN6O5S/c1-34-30-40(13-15-44(34)52-38-18-22-54(23-19-38)28-29-60-4)62(58,59)53-48(57)42-14-12-39(31-47(42)61-46-7-5-6-45-41(46)17-21-51-45)56-26-24-55(25-27-56)33-36-16-20-49(2,3)32-43(36)35-8-10-37(50)11-9-35/h5-15,17,21,30-31,38,51-52H,16,18-20,22-29,32-33H2,1-4H3,(H,53,57).
What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylphenyl]sulfonylbenzamide?
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylphenyl]sulfonylbenzamide has a molecular weight of 879.57 g/mol, XLogP of 9.35, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylphenyl]sulfonylbenzamide is sourced from PubChem (CID 131976081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 131976081 — identifiers, structure, computed properties (public domain)
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