4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-(dimethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylbenzamide

C50H66ClN6O8PS3 — CID 158808221

About 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-(dimethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-(dimethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylbenzamide (PubChem CID 158808221) has the molecular formula C50H66ClN6O8PS3 and a molecular weight of 1041.74 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-(dimethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-(dimethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylbenzamide
• PubChem CID: 158808221
• Molecular Formula: C50H66ClN6O8PS3
• Molecular Weight: 1041.74 g/mol
• Exact Mass: 1040.35
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-(dimethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylbenzamide
• SMILES: COP(=O)(CN1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)cc3)cc2S(C)(=O)=O)CC1)OC
• InChI: InChI=1S/C50H66ClN6O8PS3/c1-50(2)23-21-46(38-11-15-41(51)16-12-38)40(34-50)35-55-29-31-57(32-30-55)43-17-13-39(14-18-43)49(58)53-69(62,63)45-19-20-47(48(33-45)68(5,60)61)52-42(36-67-44-9-7-6-8-10-44)22-24-54-25-27-56(28-26-54)37-66(59,64-3)65-4/h6-20,33,42,52H,21-32,34-37H2,1-5H3,(H,53,58)/t42-/m1/s1
• InChIKey: IUISWHSSHZVIAS-HUESYALOSA-N
• XLogP: 8.67
• TPSA: 157.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.74
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', '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-[[(2R)-4-[4-(dimethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-(dimethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylbenzamide (CID 158808221) is 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-(dimethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-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-[[(2R)-4-[4-(dimethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-(dimethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylbenzamide is COP(=O)(CN1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)cc3)cc2S(C)(=O)=O)CC1)OC.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-(dimethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylbenzamide?

The InChIKey is IUISWHSSHZVIAS-HUESYALOSA-N. The full InChI is InChI=1S/C50H66ClN6O8PS3/c1-50(2)23-21-46(38-11-15-41(51)16-12-38)40(34-50)35-55-29-31-57(32-30-55)43-17-13-39(14-18-43)49(58)53-69(62,63)45-19-20-47(48(33-45)68(5,60)61)52-42(36-67-44-9-7-6-8-10-44)22-24-54-25-27-56(28-26-54)37-66(59,64-3)65-4/h6-20,33,42,52H,21-32,34-37H2,1-5H3,(H,53,58)/t42-/m1/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-(dimethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-(dimethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylbenzamide has a molecular weight of 1041.74 g/mol, XLogP of 8.67, 20 rotatable bonds, 2 hydrogen bond donors, and 14 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-[[(2R)-4-[4-(dimethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylbenzamide is sourced from PubChem (CID 158808221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).