3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide

C23H25N5O6S2 — CID 92535118

About 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide

3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide (PubChem CID 92535118) has the molecular formula C23H25N5O6S2 and a molecular weight of 531.62 g/mol. Its IUPAC name is 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
• PubChem CID: 92535118
• Molecular Formula: C23H25N5O6S2
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.12
• IUPAC Name: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
• SMILES: C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2)C[C@H](C)O1
• InChI: InChI=1S/C23H25N5O6S2/c1-16-14-28(15-17(2)34-16)36(32,33)21-6-3-5-18(13-21)22(29)26-19-7-9-20(10-8-19)35(30,31)27-23-24-11-4-12-25-23/h3-13,16-17H,14-15H2,1-2H3,(H,26,29)(H,24,25,27)/t16-,17+
• InChIKey: WVKQFLWNDASKSL-CALCHBBNSA-N
• XLogP: 2.33
• TPSA: 147.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide?

The IUPAC name of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide (CID 92535118) is 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide.

What is the SMILES notation for 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide?

The canonical SMILES for 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide is C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2)C[C@H](C)O1.

What is the InChIKey of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide?

The InChIKey is WVKQFLWNDASKSL-CALCHBBNSA-N. The full InChI is InChI=1S/C23H25N5O6S2/c1-16-14-28(15-17(2)34-16)36(32,33)21-6-3-5-18(13-21)22(29)26-19-7-9-20(10-8-19)35(30,31)27-23-24-11-4-12-25-23/h3-13,16-17H,14-15H2,1-2H3,(H,26,29)(H,24,25,27)/t16-,17+.

What are the key properties of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide?

3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide has a molecular weight of 531.62 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 92535118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).