N-[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide

C23H20F3N5O6S — CID 16764201

About N-[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide

N-[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide (PubChem CID 16764201) has the molecular formula C23H20F3N5O6S and a molecular weight of 551.50 g/mol. Its IUPAC name is N-[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide
• PubChem CID: 16764201
• Molecular Formula: C23H20F3N5O6S
• Molecular Weight: 551.50 g/mol
• Exact Mass: 551.11
• IUPAC Name: N-[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(C)c(C)c2)cc1
• InChI: InChI=1S/C23H20F3N5O6S/c1-11-4-7-15(10-12(11)2)31-18-17(19(33)29-21(31)35)22(20(34)28-18,23(24,25)26)30-38(36,37)16-8-5-14(6-9-16)27-13(3)32/h4-10,30H,1-3H3,(H,27,32)(H,28,34)(H,29,33,35)
• InChIKey: JIBUTEYDQPLIEH-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 159.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.50
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide?

The IUPAC name of N-[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide (CID 16764201) is N-[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(C)c(C)c2)cc1.

What is the InChIKey of N-[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide?

The InChIKey is JIBUTEYDQPLIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O6S/c1-11-4-7-15(10-12(11)2)31-18-17(19(33)29-21(31)35)22(20(34)28-18,23(24,25)26)30-38(36,37)16-8-5-14(6-9-16)27-13(3)32/h4-10,30H,1-3H3,(H,27,32)(H,28,34)(H,29,33,35).

What are the key properties of N-[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide?

N-[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide has a molecular weight of 551.50 g/mol, XLogP of 1.79, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 16764201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).