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

C21H15ClF3N5O6S — CID 98078793

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

N-[4-[[(5R)-1-(3-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide (PubChem CID 98078793) has the molecular formula C21H15ClF3N5O6S and a molecular weight of 557.89 g/mol. Its IUPAC name is N-[4-[[(5R)-1-(3-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[(5R)-1-(3-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide
• PubChem CID: 98078793
• Molecular Formula: C21H15ClF3N5O6S
• Molecular Weight: 557.89 g/mol
• Exact Mass: 557.04
• IUPAC Name: N-[4-[[(5R)-1-(3-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C21H15ClF3N5O6S/c1-10(31)26-12-5-7-14(8-6-12)37(35,36)29-20(21(23,24)25)15-16(27-18(20)33)30(19(34)28-17(15)32)13-4-2-3-11(22)9-13/h2-9,29H,1H3,(H,26,31)(H,27,33)(H,28,32,34)/t20-/m1/s1
• InChIKey: WFUJFHKKXZPNIP-HXUWFJFHSA-N
• XLogP: 1.83
• TPSA: 159.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.89
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[[(5R)-1-(3-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide (CID 98078793) is N-[4-[[(5R)-1-(3-chlorophenyl)-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-[[(5R)-1-(3-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[(5R)-1-(3-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2cccc(Cl)c2)cc1.

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

The InChIKey is WFUJFHKKXZPNIP-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H15ClF3N5O6S/c1-10(31)26-12-5-7-14(8-6-12)37(35,36)29-20(21(23,24)25)15-16(27-18(20)33)30(19(34)28-17(15)32)13-4-2-3-11(22)9-13/h2-9,29H,1H3,(H,26,31)(H,27,33)(H,28,32,34)/t20-/m1/s1.

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

N-[4-[[(5R)-1-(3-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide has a molecular weight of 557.89 g/mol, XLogP of 1.83, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(5R)-1-(3-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 98078793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).