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

C29H30N4O4S — CID 505047

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

N-[3-[butyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide (PubChem CID 505047) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[3-[butyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide.

Molecular Properties

• Compound Name: N-[3-[butyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
• PubChem CID: 505047
• Molecular Formula: C29H30N4O4S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.20
• IUPAC Name: N-[3-[butyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
• SMILES: CCCCN(C)S(=O)(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
• InChI: InChI=1S/C29H30N4O4S/c1-3-4-17-32(2)38(36,37)26-12-7-11-25(19-26)33(28(35)20-27(34)29-30-15-8-16-31-29)21-22-13-14-23-9-5-6-10-24(23)18-22/h5-16,18-19H,3-4,17,20-21H2,1-2H3
• InChIKey: GGSRDMKTKPRYGR-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 100.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	4.86
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-[butyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?

The IUPAC name of N-[3-[butyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide (CID 505047) is N-[3-[butyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide.

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

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

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

The InChIKey is GGSRDMKTKPRYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-3-4-17-32(2)38(36,37)26-12-7-11-25(19-26)33(28(35)20-27(34)29-30-15-8-16-31-29)21-22-13-14-23-9-5-6-10-24(23)18-22/h5-16,18-19H,3-4,17,20-21H2,1-2H3.

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

N-[3-[butyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide has a molecular weight of 530.65 g/mol, XLogP of 4.86, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[butyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).