2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2,2-dimethylbutanoate

C57H61F4N3O7S3 — CID 118638267

About 2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2,2-dimethylbutanoate

2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2,2-dimethylbutanoate (PubChem CID 118638267) has the molecular formula C57H61F4N3O7S3 and a molecular weight of 1072.32 g/mol. Its IUPAC name is 2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2,2-dimethylbutanoate
• PubChem CID: 118638267
• Molecular Formula: C57H61F4N3O7S3
• Molecular Weight: 1072.32 g/mol
• Exact Mass: 1071.36
• IUPAC Name: 2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OCCSc1c(F)c(F)c(S(=O)(=O)NS(=O)(=O)c2ccccc2-c2c3cc/c(=N\c4c(C(C)C)cccc4C(C)C)cc-3oc3cc(Nc4c(C(C)C)cccc4C(C)C)ccc23)c(F)c1F
• InChI: InChI=1S/C57H61F4N3O7S3/c1-12-57(10,11)56(65)70-27-28-72-54-48(58)50(60)55(51(61)49(54)59)74(68,69)64-73(66,67)46-22-14-13-17-43(46)47-41-25-23-35(62-52-37(31(2)3)18-15-19-38(52)32(4)5)29-44(41)71-45-30-36(24-26-42(45)47)63-53-39(33(6)7)20-16-21-40(53)34(8)9/h13-26,29-34,62,64H,12,27-28H2,1-11H3/b63-36+
• InChIKey: IHFKDEWXBWMWQW-FFGLMFIHSA-N
• XLogP: 14.97
• TPSA: 144.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1072.32
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2,2-dimethylbutanoate?

The IUPAC name of 2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2,2-dimethylbutanoate (CID 118638267) is 2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2,2-dimethylbutanoate.

What is the SMILES notation for 2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2,2-dimethylbutanoate?

The canonical SMILES for 2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCSc1c(F)c(F)c(S(=O)(=O)NS(=O)(=O)c2ccccc2-c2c3cc/c(=N\c4c(C(C)C)cccc4C(C)C)cc-3oc3cc(Nc4c(C(C)C)cccc4C(C)C)ccc23)c(F)c1F.

What is the InChIKey of 2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2,2-dimethylbutanoate?

The InChIKey is IHFKDEWXBWMWQW-FFGLMFIHSA-N. The full InChI is InChI=1S/C57H61F4N3O7S3/c1-12-57(10,11)56(65)70-27-28-72-54-48(58)50(60)55(51(61)49(54)59)74(68,69)64-73(66,67)46-22-14-13-17-43(46)47-41-25-23-35(62-52-37(31(2)3)18-15-19-38(52)32(4)5)29-44(41)71-45-30-36(24-26-42(45)47)63-53-39(33(6)7)20-16-21-40(53)34(8)9/h13-26,29-34,62,64H,12,27-28H2,1-11H3/b63-36+.

What are the key properties of 2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2,2-dimethylbutanoate?

2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2,2-dimethylbutanoate has a molecular weight of 1072.32 g/mol, XLogP of 14.97, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 118638267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).