N-[3-[methyl(phenyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide

C31H26N4O4S — CID 505033

About N-[3-[methyl(phenyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide

N-[3-[methyl(phenyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide (PubChem CID 505033) has the molecular formula C31H26N4O4S and a molecular weight of 550.64 g/mol. Its IUPAC name is N-[3-[methyl(phenyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide.

Molecular Properties

• Compound Name: N-[3-[methyl(phenyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
• PubChem CID: 505033
• Molecular Formula: C31H26N4O4S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.17
• IUPAC Name: N-[3-[methyl(phenyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
• SMILES: CN(c1ccccc1)S(=O)(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
• InChI: InChI=1S/C31H26N4O4S/c1-34(26-11-3-2-4-12-26)40(38,39)28-14-7-13-27(20-28)35(30(37)21-29(36)31-32-17-8-18-33-31)22-23-15-16-24-9-5-6-10-25(24)19-23/h2-20H,21-22H2,1H3
• InChIKey: WWOHPTXOIPTHMG-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 100.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	5.26
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-[methyl(phenyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?

The IUPAC name of N-[3-[methyl(phenyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide (CID 505033) is N-[3-[methyl(phenyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide.

What is the SMILES notation for N-[3-[methyl(phenyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?

The canonical SMILES for N-[3-[methyl(phenyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide is CN(c1ccccc1)S(=O)(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1.

What is the InChIKey of N-[3-[methyl(phenyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?

The InChIKey is WWOHPTXOIPTHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O4S/c1-34(26-11-3-2-4-12-26)40(38,39)28-14-7-13-27(20-28)35(30(37)21-29(36)31-32-17-8-18-33-31)22-23-15-16-24-9-5-6-10-25(24)19-23/h2-20H,21-22H2,1H3.

What are the key properties of N-[3-[methyl(phenyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?

N-[3-[methyl(phenyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide has a molecular weight of 550.64 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[methyl(phenyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).