2-[[2-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,2-difluoroacetyl]-ethylamino]ethyl 2,2-dimethylbutanoate

C55H66F2N4O8S2 — CID 121369547

About 2-[[2-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,2-difluoroacetyl]-ethylamino]ethyl 2,2-dimethylbutanoate

2-[[2-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,2-difluoroacetyl]-ethylamino]ethyl 2,2-dimethylbutanoate (PubChem CID 121369547) has the molecular formula C55H66F2N4O8S2 and a molecular weight of 1013.28 g/mol. Its IUPAC name is 2-[[2-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,2-difluoroacetyl]-ethylamino]ethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-[[2-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,2-difluoroacetyl]-ethylamino]ethyl 2,2-dimethylbutanoate
• PubChem CID: 121369547
• Molecular Formula: C55H66F2N4O8S2
• Molecular Weight: 1013.28 g/mol
• Exact Mass: 1012.43
• IUPAC Name: 2-[[2-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,2-difluoroacetyl]-ethylamino]ethyl 2,2-dimethylbutanoate
• SMILES: CCN(CCOC(=O)C(C)(C)CC)C(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)c1ccccc1-c1c2cc/c(=N\c3c(C(C)C)cccc3C(C)C)cc-2oc2cc(Nc3c(C(C)C)cccc3C(C)C)ccc12
• InChI: InChI=1S/C55H66F2N4O8S2/c1-13-54(11,12)53(63)68-30-29-61(14-2)52(62)55(56,57)71(66,67)60-70(64,65)48-24-16-15-19-45(48)49-43-27-25-37(58-50-39(33(3)4)20-17-21-40(50)34(5)6)31-46(43)69-47-32-38(26-28-44(47)49)59-51-41(35(7)8)22-18-23-42(51)36(9)10/h15-28,31-36,58,60H,13-14,29-30H2,1-12H3/b59-38+
• InChIKey: OMCISUUAWFIFJA-RWWFOJABSA-N
• XLogP: 12.70
• TPSA: 164.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.28
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,2-difluoroacetyl]-ethylamino]ethyl 2,2-dimethylbutanoate?

The IUPAC name of 2-[[2-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,2-difluoroacetyl]-ethylamino]ethyl 2,2-dimethylbutanoate (CID 121369547) is 2-[[2-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,2-difluoroacetyl]-ethylamino]ethyl 2,2-dimethylbutanoate.

What is the SMILES notation for 2-[[2-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,2-difluoroacetyl]-ethylamino]ethyl 2,2-dimethylbutanoate?

The canonical SMILES for 2-[[2-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,2-difluoroacetyl]-ethylamino]ethyl 2,2-dimethylbutanoate is CCN(CCOC(=O)C(C)(C)CC)C(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)c1ccccc1-c1c2cc/c(=N\c3c(C(C)C)cccc3C(C)C)cc-2oc2cc(Nc3c(C(C)C)cccc3C(C)C)ccc12.

What is the InChIKey of 2-[[2-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,2-difluoroacetyl]-ethylamino]ethyl 2,2-dimethylbutanoate?

The InChIKey is OMCISUUAWFIFJA-RWWFOJABSA-N. The full InChI is InChI=1S/C55H66F2N4O8S2/c1-13-54(11,12)53(63)68-30-29-61(14-2)52(62)55(56,57)71(66,67)60-70(64,65)48-24-16-15-19-45(48)49-43-27-25-37(58-50-39(33(3)4)20-17-21-40(50)34(5)6)31-46(43)69-47-32-38(26-28-44(47)49)59-51-41(35(7)8)22-18-23-42(51)36(9)10/h15-28,31-36,58,60H,13-14,29-30H2,1-12H3/b59-38+.

What are the key properties of 2-[[2-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,2-difluoroacetyl]-ethylamino]ethyl 2,2-dimethylbutanoate?

2-[[2-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,2-difluoroacetyl]-ethylamino]ethyl 2,2-dimethylbutanoate has a molecular weight of 1013.28 g/mol, XLogP of 12.70, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,2-difluoroacetyl]-ethylamino]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 121369547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).