4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]benzamide

C46H52ClN6O6PS — CID 146220694

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]benzamide

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]benzamide (PubChem CID 146220694) has the molecular formula C46H52ClN6O6PS and a molecular weight of 883.45 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]benzamide
• PubChem CID: 146220694
• Molecular Formula: C46H52ClN6O6PS
• Molecular Weight: 883.45 g/mol
• Exact Mass: 882.31
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]benzamide
• SMILES: CCOP(=O)(NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C46H52ClN6O6PS/c1-2-59-60(57,41-20-21-44(45(32-41)53(55)56)48-39(22-23-50-28-30-58-31-29-50)34-61-42-9-4-3-5-10-42)49-46(54)36-14-18-40(19-15-36)52-26-24-51(25-27-52)33-37-8-6-7-11-43(37)35-12-16-38(47)17-13-35/h3-21,32,39,48H,2,22-31,33-34H2,1H3,(H,49,54,57)/t39-,60?/m1/s1
• InChIKey: LAYHMINGUSKQTB-UPZFEFNKSA-N
• XLogP: 8.82
• TPSA: 129.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.45
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]benzamide (CID 146220694) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]benzamide is CCOP(=O)(NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]benzamide?

The InChIKey is LAYHMINGUSKQTB-UPZFEFNKSA-N. The full InChI is InChI=1S/C46H52ClN6O6PS/c1-2-59-60(57,41-20-21-44(45(32-41)53(55)56)48-39(22-23-50-28-30-58-31-29-50)34-61-42-9-4-3-5-10-42)49-46(54)36-14-18-40(19-15-36)52-26-24-51(25-27-52)33-37-8-6-7-11-43(37)35-12-16-38(47)17-13-35/h3-21,32,39,48H,2,22-31,33-34H2,1H3,(H,49,54,57)/t39-,60?/m1/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]benzamide?

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]benzamide has a molecular weight of 883.45 g/mol, XLogP of 8.82, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]benzamide is sourced from PubChem (CID 146220694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).