2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C21H18F3N3O4S2 — CID 18590333

IUPAC2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(C)c(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[nH]c2=O)c1
InChIInChI=1S/C21H18F3N3O4S2/c1-12-6-7-13(2)16(8-12)33(30,31)17-10-25-20(27-19(17)29)32-11-18(28)26-15-5-3-4-14(9-15)21(22,23)24/h3-10H,11H2,1-2H3,(H,26,28)(H,25,27,29)
InChIKeyAUUVENYGQREOQR-UHFFFAOYSA-N
MW497.52 g/mol
LogP3.97
Rot. Bonds6

About 2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 18590333) has the molecular formula C21H18F3N3O4S2 and a molecular weight of 497.52 g/mol. Its IUPAC name is 2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID18590333
Molecular FormulaC21H18F3N3O4S2
Molecular Weight497.52 g/mol
Exact Mass497.07
IUPAC Name2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(C)c(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[nH]c2=O)c1
InChIInChI=1S/C21H18F3N3O4S2/c1-12-6-7-13(2)16(8-12)33(30,31)17-10-25-20(27-19(17)29)32-11-18(28)26-15-5-3-4-14(9-15)21(22,23)24/h3-10H,11H2,1-2H3,(H,26,28)(H,25,27,29)
InChIKeyAUUVENYGQREOQR-UHFFFAOYSA-N
XLogP3.97
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 22575511
2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2138046
2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
CID 50744388
2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 27371216
2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 27371208
2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 50744390
2-[[5-(4-tert-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 18591401
2-[(5-pyridin-4-yl-1H-imidazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 10384977
2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135667098
2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 20878363
2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 16956320
N-(3,4-dimethylphenyl)-2-[[6-oxo-5-(4-pyrrolidin-1-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 27371206

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 18590333) is 2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1ccc(C)c(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[nH]c2=O)c1.
What is the InChIKey of 2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is AUUVENYGQREOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4S2/c1-12-6-7-13(2)16(8-12)33(30,31)17-10-25-20(27-19(17)29)32-11-18(28)26-15-5-3-4-14(9-15)21(22,23)24/h3-10H,11H2,1-2H3,(H,26,28)(H,25,27,29).
What are the key properties of 2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 497.52 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 18590333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).