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

C21H22F3N5O5S2 — CID 2978368

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

N-[4-[[1-cyclohexyl-4,6-dioxo-2-sulfanylidene-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide (PubChem CID 2978368) has the molecular formula C21H22F3N5O5S2 and a molecular weight of 545.57 g/mol. Its IUPAC name is N-[4-[[1-cyclohexyl-4,6-dioxo-2-sulfanylidene-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[1-cyclohexyl-4,6-dioxo-2-sulfanylidene-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide
• PubChem CID: 2978368
• Molecular Formula: C21H22F3N5O5S2
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.10
• IUPAC Name: N-[4-[[1-cyclohexyl-4,6-dioxo-2-sulfanylidene-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(=S)n3C2CCCCC2)cc1
• InChI: InChI=1S/C21H22F3N5O5S2/c1-11(30)25-12-7-9-14(10-8-12)36(33,34)28-20(21(22,23)24)15-16(26-18(20)32)29(19(35)27-17(15)31)13-5-3-2-4-6-13/h7-10,13,28H,2-6H2,1H3,(H,25,30)(H,26,32)(H,27,31,35)
• InChIKey: GGJNAQNINSBIOL-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 142.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-[[1-cyclohexyl-4,6-dioxo-2-sulfanylidene-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide (CID 2978368) is N-[4-[[1-cyclohexyl-4,6-dioxo-2-sulfanylidene-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide.

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

The canonical SMILES for N-[4-[[1-cyclohexyl-4,6-dioxo-2-sulfanylidene-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(=S)n3C2CCCCC2)cc1.

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

The InChIKey is GGJNAQNINSBIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O5S2/c1-11(30)25-12-7-9-14(10-8-12)36(33,34)28-20(21(22,23)24)15-16(26-18(20)32)29(19(35)27-17(15)31)13-5-3-2-4-6-13/h7-10,13,28H,2-6H2,1H3,(H,25,30)(H,26,32)(H,27,31,35).

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

N-[4-[[1-cyclohexyl-4,6-dioxo-2-sulfanylidene-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide has a molecular weight of 545.57 g/mol, XLogP of 3.06, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-cyclohexyl-4,6-dioxo-2-sulfanylidene-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 2978368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).