5-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-[4-(dihydroxyphosphanylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-N-hydroxy-N-(trifluoromethyl)benzeneamine oxide

C48H60ClF3N7O7PS2 — CID 129270540

About 5-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-[4-(dihydroxyphosphanylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-N-hydroxy-N-(trifluoromethyl)benzeneamine oxide

5-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-[4-(dihydroxyphosphanylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-N-hydroxy-N-(trifluoromethyl)benzeneamine oxide (PubChem CID 129270540) has the molecular formula C48H60ClF3N7O7PS2 and a molecular weight of 1034.60 g/mol. Its IUPAC name is 5-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-[4-(dihydroxyphosphanylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-N-hydroxy-N-(trifluoromethyl)benzeneamine oxide.

Molecular Properties

• Compound Name: 5-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-[4-(dihydroxyphosphanylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-N-hydroxy-N-(trifluoromethyl)benzeneamine oxide
• PubChem CID: 129270540
• Molecular Formula: C48H60ClF3N7O7PS2
• Molecular Weight: 1034.60 g/mol
• Exact Mass: 1033.34
• IUPAC Name: 5-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-[4-(dihydroxyphosphanylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-N-hydroxy-N-(trifluoromethyl)benzeneamine oxide
• SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCN(CP(O)O)CC5)CSc5ccccc5)c([N+]([O-])(O)C(F)(F)F)c4)cc3)CC2)C1
• InChI: InChI=1S/C48H60ClF3N7O7PS2/c1-47(2)20-18-43(35-8-12-38(49)13-9-35)37(31-47)32-56-26-28-58(29-27-56)40-14-10-36(11-15-40)46(60)54-69(65,66)42-16-17-44(45(30-42)59(61,62)48(50,51)52)53-39(33-68-41-6-4-3-5-7-41)19-21-55-22-24-57(25-23-55)34-67(63)64/h3-17,30,39,53,61,63-64H,18-29,31-34H2,1-2H3,(H,54,60)/t39-/m1/s1
• InChIKey: OQIPUNDTNVEXSO-LDLOPFEMSA-N
• XLogP: 8.79
• TPSA: 171.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.60
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-[4-(dihydroxyphosphanylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-N-hydroxy-N-(trifluoromethyl)benzeneamine oxide?

The IUPAC name of 5-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-[4-(dihydroxyphosphanylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-N-hydroxy-N-(trifluoromethyl)benzeneamine oxide (CID 129270540) is 5-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-[4-(dihydroxyphosphanylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-N-hydroxy-N-(trifluoromethyl)benzeneamine oxide.

What is the SMILES notation for 5-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-[4-(dihydroxyphosphanylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-N-hydroxy-N-(trifluoromethyl)benzeneamine oxide?

The canonical SMILES for 5-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-[4-(dihydroxyphosphanylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-N-hydroxy-N-(trifluoromethyl)benzeneamine oxide is CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCN(CP(O)O)CC5)CSc5ccccc5)c([N+]([O-])(O)C(F)(F)F)c4)cc3)CC2)C1.

What is the InChIKey of 5-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-[4-(dihydroxyphosphanylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-N-hydroxy-N-(trifluoromethyl)benzeneamine oxide?

The InChIKey is OQIPUNDTNVEXSO-LDLOPFEMSA-N. The full InChI is InChI=1S/C48H60ClF3N7O7PS2/c1-47(2)20-18-43(35-8-12-38(49)13-9-35)37(31-47)32-56-26-28-58(29-27-56)40-14-10-36(11-15-40)46(60)54-69(65,66)42-16-17-44(45(30-42)59(61,62)48(50,51)52)53-39(33-68-41-6-4-3-5-7-41)19-21-55-22-24-57(25-23-55)34-67(63)64/h3-17,30,39,53,61,63-64H,18-29,31-34H2,1-2H3,(H,54,60)/t39-/m1/s1.

What are the key properties of 5-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-[4-(dihydroxyphosphanylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-N-hydroxy-N-(trifluoromethyl)benzeneamine oxide?

5-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-[4-(dihydroxyphosphanylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-N-hydroxy-N-(trifluoromethyl)benzeneamine oxide has a molecular weight of 1034.60 g/mol, XLogP of 8.79, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-[4-(dihydroxyphosphanylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-N-hydroxy-N-(trifluoromethyl)benzeneamine oxide is sourced from PubChem (CID 129270540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).