N-[(3,5-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide

C22H20Cl2N4O4S — CID 505129

About N-[(3,5-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide

N-[(3,5-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide (PubChem CID 505129) has the molecular formula C22H20Cl2N4O4S and a molecular weight of 507.40 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide.

Molecular Properties

• Compound Name: N-[(3,5-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
• PubChem CID: 505129
• Molecular Formula: C22H20Cl2N4O4S
• Molecular Weight: 507.40 g/mol
• Exact Mass: 506.06
• IUPAC Name: N-[(3,5-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
• SMILES: CN(C)S(=O)(=O)c1cccc(N(Cc2cc(Cl)cc(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
• InChI: InChI=1S/C22H20Cl2N4O4S/c1-27(2)33(31,32)19-6-3-5-18(12-19)28(14-15-9-16(23)11-17(24)10-15)21(30)13-20(29)22-25-7-4-8-26-22/h3-12H,13-14H2,1-2H3
• InChIKey: YEEWBYYJVOILPC-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 100.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.40
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?

The IUPAC name of N-[(3,5-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide (CID 505129) is N-[(3,5-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide.

What is the SMILES notation for N-[(3,5-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?

The canonical SMILES for N-[(3,5-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide is CN(C)S(=O)(=O)c1cccc(N(Cc2cc(Cl)cc(Cl)c2)C(=O)CC(=O)c2ncccn2)c1.

What is the InChIKey of N-[(3,5-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?

The InChIKey is YEEWBYYJVOILPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O4S/c1-27(2)33(31,32)19-6-3-5-18(12-19)28(14-15-9-16(23)11-17(24)10-15)21(30)13-20(29)22-25-7-4-8-26-22/h3-12H,13-14H2,1-2H3.

What are the key properties of N-[(3,5-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?

N-[(3,5-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide has a molecular weight of 507.40 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).