N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide

C18H18N8O7S — CID 19529833

About N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide

N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide (PubChem CID 19529833) has the molecular formula C18H18N8O7S and a molecular weight of 490.46 g/mol. Its IUPAC name is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
• PubChem CID: 19529833
• Molecular Formula: C18H18N8O7S
• Molecular Weight: 490.46 g/mol
• Exact Mass: 490.10
• IUPAC Name: N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
• SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cn3nc([N+](=O)[O-])c([N+](=O)[O-])c3C)cc2)n1
• InChI: InChI=1S/C18H18N8O7S/c1-10-8-11(2)20-18(19-10)23-34(32,33)14-6-4-13(5-7-14)21-15(27)9-24-12(3)16(25(28)29)17(22-24)26(30)31/h4-8H,9H2,1-3H3,(H,21,27)(H,19,20,23)
• InChIKey: SGBDQMBWLPNOHR-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 205.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.46
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?

The IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide (CID 19529833) is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide.

What is the SMILES notation for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?

The canonical SMILES for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cn3nc([N+](=O)[O-])c([N+](=O)[O-])c3C)cc2)n1.

What is the InChIKey of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?

The InChIKey is SGBDQMBWLPNOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O7S/c1-10-8-11(2)20-18(19-10)23-34(32,33)14-6-4-13(5-7-14)21-15(27)9-24-12(3)16(25(28)29)17(22-24)26(30)31/h4-8H,9H2,1-3H3,(H,21,27)(H,19,20,23).

What are the key properties of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?

N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide has a molecular weight of 490.46 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19529833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).