N-(2-bromo-4-sulfamoylphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C19H14BrN5O4S2 — CID 177377043

About N-(2-bromo-4-sulfamoylphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(2-bromo-4-sulfamoylphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 177377043) has the molecular formula C19H14BrN5O4S2 and a molecular weight of 520.39 g/mol. Its IUPAC name is N-(2-bromo-4-sulfamoylphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-bromo-4-sulfamoylphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 177377043
• Molecular Formula: C19H14BrN5O4S2
• Molecular Weight: 520.39 g/mol
• Exact Mass: 518.97
• IUPAC Name: N-(2-bromo-4-sulfamoylphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)[nH]c1=O
• InChI: InChI=1S/C19H14BrN5O4S2/c20-14-8-12(31(22,28)29)6-7-15(14)23-16(26)10-30-19-24-17(11-4-2-1-3-5-11)13(9-21)18(27)25-19/h1-8H,10H2,(H,23,26)(H2,22,28,29)(H,24,25,27)
• InChIKey: RUVYPTGXKNMWNK-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 158.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.39
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-sulfamoylphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-(2-bromo-4-sulfamoylphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 177377043) is N-(2-bromo-4-sulfamoylphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(2-bromo-4-sulfamoylphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-(2-bromo-4-sulfamoylphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)[nH]c1=O.

What is the InChIKey of N-(2-bromo-4-sulfamoylphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is RUVYPTGXKNMWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN5O4S2/c20-14-8-12(31(22,28)29)6-7-15(14)23-16(26)10-30-19-24-17(11-4-2-1-3-5-11)13(9-21)18(27)25-19/h1-8H,10H2,(H,23,26)(H2,22,28,29)(H,24,25,27).

What are the key properties of N-(2-bromo-4-sulfamoylphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?

N-(2-bromo-4-sulfamoylphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 520.39 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4-sulfamoylphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 177377043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).