4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide

C21H20FN5O6S2 — CID 2118442

IUPAC4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H20FN5O6S2/c22-18-7-2-15(14-19(18)35(31,32)27-10-12-33-13-11-27)20(28)25-16-3-5-17(6-4-16)34(29,30)26-21-23-8-1-9-24-21/h1-9,14H,10-13H2,(H,25,28)(H,23,24,26)
InChIKeyKLCWTYHUSVJNFZ-UHFFFAOYSA-N
MW521.55 g/mol
LogP1.69
Rot. Bonds7

About 4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide

4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide (PubChem CID 2118442) has the molecular formula C21H20FN5O6S2 and a molecular weight of 521.55 g/mol. Its IUPAC name is 4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
PubChem CID2118442
Molecular FormulaC21H20FN5O6S2
Molecular Weight521.55 g/mol
Exact Mass521.08
IUPAC Name4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H20FN5O6S2/c22-18-7-2-15(14-19(18)35(31,32)27-10-12-33-13-11-27)20(28)25-16-3-5-17(6-4-16)34(29,30)26-21-23-8-1-9-24-21/h1-9,14H,10-13H2,(H,25,28)(H,23,24,26)
InChIKeyKLCWTYHUSVJNFZ-UHFFFAOYSA-N
XLogP1.69
TPSA147.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide?
The IUPAC name of 4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide (CID 2118442) is 4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide is O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide?
The InChIKey is KLCWTYHUSVJNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O6S2/c22-18-7-2-15(14-19(18)35(31,32)27-10-12-33-13-11-27)20(28)25-16-3-5-17(6-4-16)34(29,30)26-21-23-8-1-9-24-21/h1-9,14H,10-13H2,(H,25,28)(H,23,24,26).
What are the key properties of 4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide?
4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide has a molecular weight of 521.55 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 2118442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).