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

C20H16BrN5O4S2 — CID 177377044

IUPACN-(2-bromo-4-sulfamoylphenyl)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3Br)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C20H16BrN5O4S2/c1-11-2-4-12(5-3-11)18-14(9-22)19(28)26-20(25-18)31-10-17(27)24-16-7-6-13(8-15(16)21)32(23,29)30/h2-8H,10H2,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)
InChIKeyYNZJVJKWDHQACX-UHFFFAOYSA-N
MW534.42 g/mol
LogP2.76
Rot. Bonds6

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

N-(2-bromo-4-sulfamoylphenyl)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 177377044) has the molecular formula C20H16BrN5O4S2 and a molecular weight of 534.42 g/mol. Its IUPAC name is N-(2-bromo-4-sulfamoylphenyl)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-sulfamoylphenyl)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID177377044
Molecular FormulaC20H16BrN5O4S2
Molecular Weight534.42 g/mol
Exact Mass532.98
IUPAC NameN-(2-bromo-4-sulfamoylphenyl)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3Br)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C20H16BrN5O4S2/c1-11-2-4-12(5-3-11)18-14(9-22)19(28)26-20(25-18)31-10-17(27)24-16-7-6-13(8-15(16)21)32(23,29)30/h2-8H,10H2,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)
InChIKeyYNZJVJKWDHQACX-UHFFFAOYSA-N
XLogP2.76
TPSA158.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.42
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-sulfamoylphenyl)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4-sulfamoylphenyl)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 177377044) is N-(2-bromo-4-sulfamoylphenyl)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4-sulfamoylphenyl)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4-sulfamoylphenyl)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is Cc1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3Br)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of N-(2-bromo-4-sulfamoylphenyl)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is YNZJVJKWDHQACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O4S2/c1-11-2-4-12(5-3-11)18-14(9-22)19(28)26-20(25-18)31-10-17(27)24-16-7-6-13(8-15(16)21)32(23,29)30/h2-8H,10H2,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28).
What are the key properties of N-(2-bromo-4-sulfamoylphenyl)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(2-bromo-4-sulfamoylphenyl)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 534.42 g/mol, XLogP of 2.76, 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-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 177377044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).