[1-[[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methoxy]-2,2-dimethylpropyl] dihydrogen phosphate

C51H59ClF3N4O11PS3 — CID 123708323

About [1-[[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methoxy]-2,2-dimethylpropyl] dihydrogen phosphate

[1-[[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methoxy]-2,2-dimethylpropyl] dihydrogen phosphate (PubChem CID 123708323) has the molecular formula C51H59ClF3N4O11PS3 and a molecular weight of 1123.67 g/mol. Its IUPAC name is [1-[[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methoxy]-2,2-dimethylpropyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [1-[[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methoxy]-2,2-dimethylpropyl] dihydrogen phosphate
• PubChem CID: 123708323
• Molecular Formula: C51H59ClF3N4O11PS3
• Molecular Weight: 1123.67 g/mol
• Exact Mass: 1122.27
• IUPAC Name: [1-[[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methoxy]-2,2-dimethylpropyl] dihydrogen phosphate
• SMILES: CC(C)(C)C(OC(c1ccccc1-c1ccc(Cl)cc1)C1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1)OP(=O)(O)O
• InChI: InChI=1S/C51H59ClF3N4O11PS3/c1-50(2,3)49(70-71(61,62)63)69-47(44-12-8-7-11-43(44)35-13-17-38(52)18-14-35)36-23-27-59(28-24-36)40-19-15-37(16-20-40)48(60)57-74(66,67)42-21-22-45(46(33-42)73(64,65)51(53,54)55)56-39(25-26-58-29-31-68-32-30-58)34-72-41-9-5-4-6-10-41/h4-22,33,36,39,47,49,56H,23-32,34H2,1-3H3,(H,57,60)(H2,61,62,63)
• InChIKey: SYGMKWCNOYIBSG-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 201.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.67
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methoxy]-2,2-dimethylpropyl] dihydrogen phosphate?

The IUPAC name of [1-[[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methoxy]-2,2-dimethylpropyl] dihydrogen phosphate (CID 123708323) is [1-[[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methoxy]-2,2-dimethylpropyl] dihydrogen phosphate.

What is the SMILES notation for [1-[[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methoxy]-2,2-dimethylpropyl] dihydrogen phosphate?

The canonical SMILES for [1-[[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methoxy]-2,2-dimethylpropyl] dihydrogen phosphate is CC(C)(C)C(OC(c1ccccc1-c1ccc(Cl)cc1)C1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1)OP(=O)(O)O.

What is the InChIKey of [1-[[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methoxy]-2,2-dimethylpropyl] dihydrogen phosphate?

The InChIKey is SYGMKWCNOYIBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59ClF3N4O11PS3/c1-50(2,3)49(70-71(61,62)63)69-47(44-12-8-7-11-43(44)35-13-17-38(52)18-14-35)36-23-27-59(28-24-36)40-19-15-37(16-20-40)48(60)57-74(66,67)42-21-22-45(46(33-42)73(64,65)51(53,54)55)56-39(25-26-58-29-31-68-32-30-58)34-72-41-9-5-4-6-10-41/h4-22,33,36,39,47,49,56H,23-32,34H2,1-3H3,(H,57,60)(H2,61,62,63).

What are the key properties of [1-[[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methoxy]-2,2-dimethylpropyl] dihydrogen phosphate?

[1-[[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methoxy]-2,2-dimethylpropyl] dihydrogen phosphate has a molecular weight of 1123.67 g/mol, XLogP of 10.17, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methoxy]-2,2-dimethylpropyl] dihydrogen phosphate is sourced from PubChem (CID 123708323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).