4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide

C25H29N5O6S2 — CID 4182161

About 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide (PubChem CID 4182161) has the molecular formula C25H29N5O6S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
• PubChem CID: 4182161
• Molecular Formula: C25H29N5O6S2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.16
• IUPAC Name: 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
• SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)cc2)n1
• InChI: InChI=1S/C25H29N5O6S2/c1-16-13-17(2)27-25(26-16)29-37(32,33)22-11-7-21(8-12-22)28-24(31)20-5-9-23(10-6-20)38(34,35)30-14-18(3)36-19(4)15-30/h5-13,18-19H,14-15H2,1-4H3,(H,28,31)(H,26,27,29)
• InChIKey: KWZCBRQTRBKUHH-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 147.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?

The IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide (CID 4182161) is 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide.

What is the SMILES notation for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?

The canonical SMILES for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)cc2)n1.

What is the InChIKey of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?

The InChIKey is KWZCBRQTRBKUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O6S2/c1-16-13-17(2)27-25(26-16)29-37(32,33)22-11-7-21(8-12-22)28-24(31)20-5-9-23(10-6-20)38(34,35)30-14-18(3)36-19(4)15-30/h5-13,18-19H,14-15H2,1-4H3,(H,28,31)(H,26,27,29).

What are the key properties of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide has a molecular weight of 559.67 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 4182161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).