2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C20H15ClF3N3O4S2 — CID 22575511

IUPAC2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[nH]c2=O)cc1Cl
InChIInChI=1S/C20H15ClF3N3O4S2/c1-11-5-6-14(8-15(11)21)33(30,31)16-9-25-19(27-18(16)29)32-10-17(28)26-13-4-2-3-12(7-13)20(22,23)24/h2-9H,10H2,1H3,(H,26,28)(H,25,27,29)
InChIKeyXAVWDZKKPYRZKJ-UHFFFAOYSA-N
MW517.94 g/mol
LogP4.31
Rot. Bonds6

About 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 22575511) has the molecular formula C20H15ClF3N3O4S2 and a molecular weight of 517.94 g/mol. Its IUPAC name is 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID22575511
Molecular FormulaC20H15ClF3N3O4S2
Molecular Weight517.94 g/mol
Exact Mass517.01
IUPAC Name2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[nH]c2=O)cc1Cl
InChIInChI=1S/C20H15ClF3N3O4S2/c1-11-5-6-14(8-15(11)21)33(30,31)16-9-25-19(27-18(16)29)32-10-17(28)26-13-4-2-3-12(7-13)20(22,23)24/h2-9H,10H2,1H3,(H,26,28)(H,25,27,29)
InChIKeyXAVWDZKKPYRZKJ-UHFFFAOYSA-N
XLogP4.31
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.94
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18590333
2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 22575521
2-[[5-(3-chloro-4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 20878381
2-[[5-(3-chloro-4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 20878390
N-(3-chloro-4-methoxyphenyl)-2-[[5-(3,4-dimethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 50799452
N-(3,4-dimethylphenyl)-2-[[6-oxo-5-(4-pyrrolidin-1-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 27371206
2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 27622150
2-[[5-(4-tert-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 18591401
2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
CID 50744388
2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2138046
2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 20878363
N-(2-chlorophenyl)-2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 53337427

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 22575511) is 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[nH]c2=O)cc1Cl.
What is the InChIKey of 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XAVWDZKKPYRZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O4S2/c1-11-5-6-14(8-15(11)21)33(30,31)16-9-25-19(27-18(16)29)32-10-17(28)26-13-4-2-3-12(7-13)20(22,23)24/h2-9H,10H2,1H3,(H,26,28)(H,25,27,29).
What are the key properties of 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 517.94 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 22575511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).