3-[4-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]propyl-ethoxyphosphinic acid

C52H67ClF3N6O8PS3 — CID 129270398

About 3-[4-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]propyl-ethoxyphosphinic acid

3-[4-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]propyl-ethoxyphosphinic acid (PubChem CID 129270398) has the molecular formula C52H67ClF3N6O8PS3 and a molecular weight of 1123.76 g/mol. Its IUPAC name is 3-[4-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]propyl-ethoxyphosphinic acid.

Molecular Properties

• Compound Name: 3-[4-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]propyl-ethoxyphosphinic acid
• PubChem CID: 129270398
• Molecular Formula: C52H67ClF3N6O8PS3
• Molecular Weight: 1123.76 g/mol
• Exact Mass: 1122.36
• IUPAC Name: 3-[4-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]propyl-ethoxyphosphinic acid
• SMILES: CCOP(=O)(O)CCCN1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)cc3)cc2S(=O)(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C52H67ClF3N6O8PS3/c1-4-70-71(64,65)34-8-24-59-26-28-60(29-27-59)25-22-43(38-72-45-9-6-5-7-10-45)57-48-20-19-46(35-49(48)73(66,67)52(54,55)56)74(68,69)58-50(63)40-13-17-44(18-14-40)62-32-30-61(31-33-62)37-41-36-51(2,3)23-21-47(41)39-11-15-42(53)16-12-39/h5-7,9-20,35,43,57H,4,8,21-34,36-38H2,1-3H3,(H,58,63)(H,64,65)/t43-/m1/s1
• InChIKey: GEXMEEXGCLPRAU-VZUYHUTRSA-N
• XLogP: 9.73
• TPSA: 168.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.76
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]propyl-ethoxyphosphinic acid?

The IUPAC name of 3-[4-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]propyl-ethoxyphosphinic acid (CID 129270398) is 3-[4-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]propyl-ethoxyphosphinic acid.

What is the SMILES notation for 3-[4-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]propyl-ethoxyphosphinic acid?

The canonical SMILES for 3-[4-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]propyl-ethoxyphosphinic acid is CCOP(=O)(O)CCCN1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)cc3)cc2S(=O)(=O)C(F)(F)F)CC1.

What is the InChIKey of 3-[4-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]propyl-ethoxyphosphinic acid?

The InChIKey is GEXMEEXGCLPRAU-VZUYHUTRSA-N. The full InChI is InChI=1S/C52H67ClF3N6O8PS3/c1-4-70-71(64,65)34-8-24-59-26-28-60(29-27-59)25-22-43(38-72-45-9-6-5-7-10-45)57-48-20-19-46(35-49(48)73(66,67)52(54,55)56)74(68,69)58-50(63)40-13-17-44(18-14-40)62-32-30-61(31-33-62)37-41-36-51(2,3)23-21-47(41)39-11-15-42(53)16-12-39/h5-7,9-20,35,43,57H,4,8,21-34,36-38H2,1-3H3,(H,58,63)(H,64,65)/t43-/m1/s1.

What are the key properties of 3-[4-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]propyl-ethoxyphosphinic acid?

3-[4-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]propyl-ethoxyphosphinic acid has a molecular weight of 1123.76 g/mol, XLogP of 9.73, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]propyl-ethoxyphosphinic acid is sourced from PubChem (CID 129270398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).