4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]cyclohexyl]methylamino]-3-methylsulfonylphenyl]sulfonylbenzamide

C58H71ClN8O8S2 — CID 170075261

About 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]cyclohexyl]methylamino]-3-methylsulfonylphenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]cyclohexyl]methylamino]-3-methylsulfonylphenyl]sulfonylbenzamide (PubChem CID 170075261) has the molecular formula C58H71ClN8O8S2 and a molecular weight of 1107.84 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]cyclohexyl]methylamino]-3-methylsulfonylphenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]cyclohexyl]methylamino]-3-methylsulfonylphenyl]sulfonylbenzamide
• PubChem CID: 170075261
• Molecular Formula: C58H71ClN8O8S2
• Molecular Weight: 1107.84 g/mol
• Exact Mass: 1106.45
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]cyclohexyl]methylamino]-3-methylsulfonylphenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(N6CCN(Cc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)c(S(C)(=O)=O)c4)cc3)CC2)C1
• InChI: InChI=1S/C58H71ClN8O8S2/c1-58(2)23-22-49(41-7-11-45(59)12-8-41)44(34-58)37-64-26-30-66(31-27-64)47-15-9-42(10-16-47)55(69)62-77(74,75)48-17-19-51(53(33-48)76(3,72)73)60-35-39-4-13-46(14-5-39)65-28-24-63(25-29-65)36-40-6-18-50-43(32-40)38-67(57(50)71)52-20-21-54(68)61-56(52)70/h6-12,15-19,32-33,39,46,52,60H,4-5,13-14,20-31,34-38H2,1-3H3,(H,62,69)(H,61,68,70)
• InChIKey: JSGJYJMPOXMVBL-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 188.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.84
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]cyclohexyl]methylamino]-3-methylsulfonylphenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]cyclohexyl]methylamino]-3-methylsulfonylphenyl]sulfonylbenzamide (CID 170075261) is 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]cyclohexyl]methylamino]-3-methylsulfonylphenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]cyclohexyl]methylamino]-3-methylsulfonylphenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]cyclohexyl]methylamino]-3-methylsulfonylphenyl]sulfonylbenzamide is CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(N6CCN(Cc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)c(S(C)(=O)=O)c4)cc3)CC2)C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]cyclohexyl]methylamino]-3-methylsulfonylphenyl]sulfonylbenzamide?

The InChIKey is JSGJYJMPOXMVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H71ClN8O8S2/c1-58(2)23-22-49(41-7-11-45(59)12-8-41)44(34-58)37-64-26-30-66(31-27-64)47-15-9-42(10-16-47)55(69)62-77(74,75)48-17-19-51(53(33-48)76(3,72)73)60-35-39-4-13-46(14-5-39)65-28-24-63(25-29-65)36-40-6-18-50-43(32-40)38-67(57(50)71)52-20-21-54(68)61-56(52)70/h6-12,15-19,32-33,39,46,52,60H,4-5,13-14,20-31,34-38H2,1-3H3,(H,62,69)(H,61,68,70).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]cyclohexyl]methylamino]-3-methylsulfonylphenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]cyclohexyl]methylamino]-3-methylsulfonylphenyl]sulfonylbenzamide has a molecular weight of 1107.84 g/mol, XLogP of 7.20, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]cyclohexyl]methylamino]-3-methylsulfonylphenyl]sulfonylbenzamide is sourced from PubChem (CID 170075261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).