[1-[3-[4-[[4-[4-[3-[1-[1-(4-chlorophenyl)propan-2-yl]-5-methyl-4-methylsulfonylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate

C54H62ClF4N6O11PS4 — CID 90284678

About [1-[3-[4-[[4-[4-[3-[1-[1-(4-chlorophenyl)propan-2-yl]-5-methyl-4-methylsulfonylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate

[1-[3-[4-[[4-[4-[3-[1-[1-(4-chlorophenyl)propan-2-yl]-5-methyl-4-methylsulfonylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate (PubChem CID 90284678) has the molecular formula C54H62ClF4N6O11PS4 and a molecular weight of 1241.81 g/mol. Its IUPAC name is [1-[3-[4-[[4-[4-[3-[1-[1-(4-chlorophenyl)propan-2-yl]-5-methyl-4-methylsulfonylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [1-[3-[4-[[4-[4-[3-[1-[1-(4-chlorophenyl)propan-2-yl]-5-methyl-4-methylsulfonylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate
• PubChem CID: 90284678
• Molecular Formula: C54H62ClF4N6O11PS4
• Molecular Weight: 1241.81 g/mol
• Exact Mass: 1240.27
• IUPAC Name: [1-[3-[4-[[4-[4-[3-[1-[1-(4-chlorophenyl)propan-2-yl]-5-methyl-4-methylsulfonylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate
• SMILES: Cc1c(S(C)(=O)=O)c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(NC(CCN6CCC(OCOP(=O)(O)O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)cn1C(C)Cc1ccc(Cl)cc1
• InChI: InChI=1S/C54H62ClF4N6O11PS4/c1-37(29-39-9-11-41(55)12-10-39)65-34-50(53(38(65)2)79(3,69)70)40-30-42(56)32-46(31-40)64-27-25-63(26-28-64)45-15-13-43(14-16-45)61-81(73,74)49-17-18-51(52(33-49)80(71,72)54(57,58)59)60-44(35-78-48-7-5-4-6-8-48)19-22-62-23-20-47(21-24-62)75-36-76-77(66,67)68/h4-18,30-34,37,44,47,60-61H,19-29,35-36H2,1-3H3,(H2,66,67,68)
• InChIKey: GUHKJTUGEJLOFF-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 217.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.81
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[3-[4-[[4-[4-[3-[1-[1-(4-chlorophenyl)propan-2-yl]-5-methyl-4-methylsulfonylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate?

The IUPAC name of [1-[3-[4-[[4-[4-[3-[1-[1-(4-chlorophenyl)propan-2-yl]-5-methyl-4-methylsulfonylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate (CID 90284678) is [1-[3-[4-[[4-[4-[3-[1-[1-(4-chlorophenyl)propan-2-yl]-5-methyl-4-methylsulfonylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate.

What is the SMILES notation for [1-[3-[4-[[4-[4-[3-[1-[1-(4-chlorophenyl)propan-2-yl]-5-methyl-4-methylsulfonylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate?

The canonical SMILES for [1-[3-[4-[[4-[4-[3-[1-[1-(4-chlorophenyl)propan-2-yl]-5-methyl-4-methylsulfonylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate is Cc1c(S(C)(=O)=O)c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(NC(CCN6CCC(OCOP(=O)(O)O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)cn1C(C)Cc1ccc(Cl)cc1.

What is the InChIKey of [1-[3-[4-[[4-[4-[3-[1-[1-(4-chlorophenyl)propan-2-yl]-5-methyl-4-methylsulfonylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate?

The InChIKey is GUHKJTUGEJLOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62ClF4N6O11PS4/c1-37(29-39-9-11-41(55)12-10-39)65-34-50(53(38(65)2)79(3,69)70)40-30-42(56)32-46(31-40)64-27-25-63(26-28-64)45-15-13-43(14-16-45)61-81(73,74)49-17-18-51(52(33-49)80(71,72)54(57,58)59)60-44(35-78-48-7-5-4-6-8-48)19-22-62-23-20-47(21-24-62)75-36-76-77(66,67)68/h4-18,30-34,37,44,47,60-61H,19-29,35-36H2,1-3H3,(H2,66,67,68).

What are the key properties of [1-[3-[4-[[4-[4-[3-[1-[1-(4-chlorophenyl)propan-2-yl]-5-methyl-4-methylsulfonylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate?

[1-[3-[4-[[4-[4-[3-[1-[1-(4-chlorophenyl)propan-2-yl]-5-methyl-4-methylsulfonylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate has a molecular weight of 1241.81 g/mol, XLogP of 10.39, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-[[4-[4-[3-[1-[1-(4-chlorophenyl)propan-2-yl]-5-methyl-4-methylsulfonylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate is sourced from PubChem (CID 90284678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).