2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide

C22H17FN4O4S2 — CID 4842171

IUPAC2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H17FN4O4S2/c23-14-5-9-16(10-6-14)27-21(29)18-3-1-2-4-19(18)26-22(27)32-13-20(28)25-15-7-11-17(12-8-15)33(24,30)31/h1-12H,13H2,(H,25,28)(H2,24,30,31)
InChIKeyXTHXLLCGTQWPLU-UHFFFAOYSA-N
MW484.53 g/mol
LogP2.90
Rot. Bonds6

About 2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide

2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide (PubChem CID 4842171) has the molecular formula C22H17FN4O4S2 and a molecular weight of 484.53 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
PubChem CID4842171
Molecular FormulaC22H17FN4O4S2
Molecular Weight484.53 g/mol
Exact Mass484.07
IUPAC Name2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H17FN4O4S2/c23-14-5-9-16(10-6-14)27-21(29)18-3-1-2-4-19(18)26-22(27)32-13-20(28)25-15-7-11-17(12-8-15)33(24,30)31/h1-12H,13H2,(H,25,28)(H2,24,30,31)
InChIKeyXTHXLLCGTQWPLU-UHFFFAOYSA-N
XLogP2.90
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 2344087
N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3953758
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
2-[4-oxo-3-(4-sulfamoylphenyl)quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 162655134
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 41498514
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 3568329
N-morpholin-4-yl-2-[4-oxo-3-(4-sulfamoylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 162647479
N-(4-acetamidophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4543308
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 25038601
N-(2,6-diethylphenyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23913419
N-(5-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112805414
2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 23931652

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide (CID 4842171) is 2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide is NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is XTHXLLCGTQWPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O4S2/c23-14-5-9-16(10-6-14)27-21(29)18-3-1-2-4-19(18)26-22(27)32-13-20(28)25-15-7-11-17(12-8-15)33(24,30)31/h1-12H,13H2,(H,25,28)(H2,24,30,31).
What are the key properties of 2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide?
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 484.53 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 4842171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).