2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide

C18H16N4O5S2 — CID 2890941

IUPAC2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CSC2=NC(=O)C(c3ccccc3)C(=O)N2)cc1
InChIInChI=1S/C18H16N4O5S2/c19-29(26,27)13-8-6-12(7-9-13)20-14(23)10-28-18-21-16(24)15(17(25)22-18)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,20,23)(H2,19,26,27)(H,21,22,24,25)
InChIKeySSOPIFHIQSGYFB-UHFFFAOYSA-N
MW432.48 g/mol
LogP0.80
Rot. Bonds5

About 2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide

2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 2890941) has the molecular formula C18H16N4O5S2 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID2890941
Molecular FormulaC18H16N4O5S2
Molecular Weight432.48 g/mol
Exact Mass432.06
IUPAC Name2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CSC2=NC(=O)C(c3ccccc3)C(=O)N2)cc1
InChIInChI=1S/C18H16N4O5S2/c19-29(26,27)13-8-6-12(7-9-13)20-14(23)10-28-18-21-16(24)15(17(25)22-18)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,20,23)(H2,19,26,27)(H,21,22,24,25)
InChIKeySSOPIFHIQSGYFB-UHFFFAOYSA-N
XLogP0.80
TPSA147.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide (CID 2890941) is 2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide is NS(=O)(=O)c1ccc(NC(=O)CSC2=NC(=O)C(c3ccccc3)C(=O)N2)cc1.
What is the InChIKey of 2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is SSOPIFHIQSGYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S2/c19-29(26,27)13-8-6-12(7-9-13)20-14(23)10-28-18-21-16(24)15(17(25)22-18)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,20,23)(H2,19,26,27)(H,21,22,24,25).
What are the key properties of 2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 432.48 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 2890941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).