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

C47H53ClN5O6PS — CID 153286576

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

1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]ethanone (PubChem CID 153286576) has the molecular formula C47H53ClN5O6PS and a molecular weight of 882.46 g/mol. Its IUPAC name is 1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]ethanone
• PubChem CID: 153286576
• Molecular Formula: C47H53ClN5O6PS
• Molecular Weight: 882.46 g/mol
• Exact Mass: 881.31
• IUPAC Name: 1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]ethanone
• SMILES: CCOP(=O)(CC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C47H53ClN5O6PS/c1-2-59-60(57,42-20-21-45(46(32-42)53(55)56)49-40(22-23-50-28-30-58-31-29-50)35-61-43-9-4-3-5-10-43)34-47(54)37-14-18-41(19-15-37)52-26-24-51(25-27-52)33-38-8-6-7-11-44(38)36-12-16-39(48)17-13-36/h3-21,32,40,49H,2,22-31,33-35H2,1H3/t40-,60?/m1/s1
• InChIKey: WDCBBNUJINYIRK-FHJRKFLQSA-N
• XLogP: 9.36
• TPSA: 117.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.46
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	1
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 1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]ethanone?

The IUPAC name of 1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]ethanone (CID 153286576) is 1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]ethanone.

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

The canonical SMILES for 1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]ethanone is CCOP(=O)(CC(=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 1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]ethanone?

The InChIKey is WDCBBNUJINYIRK-FHJRKFLQSA-N. The full InChI is InChI=1S/C47H53ClN5O6PS/c1-2-59-60(57,42-20-21-45(46(32-42)53(55)56)49-40(22-23-50-28-30-58-31-29-50)35-61-43-9-4-3-5-10-43)34-47(54)37-14-18-41(19-15-37)52-26-24-51(25-27-52)33-38-8-6-7-11-44(38)36-12-16-39(48)17-13-36/h3-21,32,40,49H,2,22-31,33-35H2,1H3/t40-,60?/m1/s1.

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

1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]ethanone has a molecular weight of 882.46 g/mol, XLogP of 9.36, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]ethanone is sourced from PubChem (CID 153286576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).