2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzamide

C28H25F5N6O5S — CID 169100102

IUPAC2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCOCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)c4c(F)c(F)c(F)c(F)c4S(=O)(=O)N(C)C)c3)n2)cc1
InChIInChI=1S/C28H25F5N6O5S/c1-39(2)45(41,42)25-20(21(30)22(31)23(32)24(25)33)27(40)36-17-6-4-5-16(13-17)35-26-19(29)14-34-28(38-26)37-15-7-9-18(10-8-15)44-12-11-43-3/h4-10,13-14H,11-12H2,1-3H3,(H,36,40)(H2,34,35,37,38)
InChIKeyMASJIFHODQJQBR-UHFFFAOYSA-N
MW652.60 g/mol
LogP5.19
Rot. Bonds12

About 2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzamide

2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzamide (PubChem CID 169100102) has the molecular formula C28H25F5N6O5S and a molecular weight of 652.60 g/mol. Its IUPAC name is 2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzamide
PubChem CID169100102
Molecular FormulaC28H25F5N6O5S
Molecular Weight652.60 g/mol
Exact Mass652.15
IUPAC Name2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCOCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)c4c(F)c(F)c(F)c(F)c4S(=O)(=O)N(C)C)c3)n2)cc1
InChIInChI=1S/C28H25F5N6O5S/c1-39(2)45(41,42)25-20(21(30)22(31)23(32)24(25)33)27(40)36-17-6-4-5-16(13-17)35-26-19(29)14-34-28(38-26)37-15-7-9-18(10-8-15)44-12-11-43-3/h4-10,13-14H,11-12H2,1-3H3,(H,36,40)(H2,34,35,37,38)
InChIKeyMASJIFHODQJQBR-UHFFFAOYSA-N
XLogP5.19
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.60
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzamide (CID 169100102) is 2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzamide is COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)c4c(F)c(F)c(F)c(F)c4S(=O)(=O)N(C)C)c3)n2)cc1.
What is the InChIKey of 2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzamide?
The InChIKey is MASJIFHODQJQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F5N6O5S/c1-39(2)45(41,42)25-20(21(30)22(31)23(32)24(25)33)27(40)36-17-6-4-5-16(13-17)35-26-19(29)14-34-28(38-26)37-15-7-9-18(10-8-15)44-12-11-43-3/h4-10,13-14H,11-12H2,1-3H3,(H,36,40)(H2,34,35,37,38).
What are the key properties of 2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzamide?
2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzamide has a molecular weight of 652.60 g/mol, XLogP of 5.19, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 169100102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).