3-(5-benzylpyrimidin-2-yl)-N-[3-(dimethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide

C33H30N4O4S — CID 505046

About 3-(5-benzylpyrimidin-2-yl)-N-[3-(dimethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide

3-(5-benzylpyrimidin-2-yl)-N-[3-(dimethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide (PubChem CID 505046) has the molecular formula C33H30N4O4S and a molecular weight of 578.69 g/mol. Its IUPAC name is 3-(5-benzylpyrimidin-2-yl)-N-[3-(dimethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide.

Molecular Properties

• Compound Name: 3-(5-benzylpyrimidin-2-yl)-N-[3-(dimethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide
• PubChem CID: 505046
• Molecular Formula: C33H30N4O4S
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.20
• IUPAC Name: 3-(5-benzylpyrimidin-2-yl)-N-[3-(dimethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide
• SMILES: CN(C)S(=O)(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncc(Cc3ccccc3)cn2)c1
• InChI: InChI=1S/C33H30N4O4S/c1-36(2)42(40,41)30-14-8-13-29(19-30)37(23-25-15-16-27-11-6-7-12-28(27)18-25)32(39)20-31(38)33-34-21-26(22-35-33)17-24-9-4-3-5-10-24/h3-16,18-19,21-22H,17,20,23H2,1-2H3
• InChIKey: AHYLRNHFYFYBDK-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 100.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	5.28
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 3-(5-benzylpyrimidin-2-yl)-N-[3-(dimethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide?

The IUPAC name of 3-(5-benzylpyrimidin-2-yl)-N-[3-(dimethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide (CID 505046) is 3-(5-benzylpyrimidin-2-yl)-N-[3-(dimethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide.

What is the SMILES notation for 3-(5-benzylpyrimidin-2-yl)-N-[3-(dimethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide?

The canonical SMILES for 3-(5-benzylpyrimidin-2-yl)-N-[3-(dimethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide is CN(C)S(=O)(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncc(Cc3ccccc3)cn2)c1.

What is the InChIKey of 3-(5-benzylpyrimidin-2-yl)-N-[3-(dimethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide?

The InChIKey is AHYLRNHFYFYBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O4S/c1-36(2)42(40,41)30-14-8-13-29(19-30)37(23-25-15-16-27-11-6-7-12-28(27)18-25)32(39)20-31(38)33-34-21-26(22-35-33)17-24-9-4-3-5-10-24/h3-16,18-19,21-22H,17,20,23H2,1-2H3.

What are the key properties of 3-(5-benzylpyrimidin-2-yl)-N-[3-(dimethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide?

3-(5-benzylpyrimidin-2-yl)-N-[3-(dimethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide has a molecular weight of 578.69 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-benzylpyrimidin-2-yl)-N-[3-(dimethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide is sourced from PubChem (CID 505046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).