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

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).