N-(2-methylsulfanylphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide

C19H16F3N3O3S3 — CID 4231524

IUPACN-(2-methylsulfanylphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
SMILESCSc1ccccc1NC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H16F3N3O3S3/c1-29-14-6-3-2-5-12(14)23-17(26)8-10-31(27,28)18-24-13(15-7-4-9-30-15)11-16(25-18)19(20,21)22/h2-7,9,11H,8,10H2,1H3,(H,23,26)
InChIKeySWYJZCPXLBPJIH-UHFFFAOYSA-N
MW487.55 g/mol
LogP4.75
Rot. Bonds7

About N-(2-methylsulfanylphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide

N-(2-methylsulfanylphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide (PubChem CID 4231524) has the molecular formula C19H16F3N3O3S3 and a molecular weight of 487.55 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
PubChem CID4231524
Molecular FormulaC19H16F3N3O3S3
Molecular Weight487.55 g/mol
Exact Mass487.03
IUPAC NameN-(2-methylsulfanylphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
SMILESCSc1ccccc1NC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H16F3N3O3S3/c1-29-14-6-3-2-5-12(14)23-17(26)8-10-31(27,28)18-24-13(15-7-4-9-30-15)11-16(25-18)19(20,21)22/h2-7,9,11H,8,10H2,1H3,(H,23,26)
InChIKeySWYJZCPXLBPJIH-UHFFFAOYSA-N
XLogP4.75
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
The IUPAC name of N-(2-methylsulfanylphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide (CID 4231524) is N-(2-methylsulfanylphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide is CSc1ccccc1NC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of N-(2-methylsulfanylphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
The InChIKey is SWYJZCPXLBPJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3S3/c1-29-14-6-3-2-5-12(14)23-17(26)8-10-31(27,28)18-24-13(15-7-4-9-30-15)11-16(25-18)19(20,21)22/h2-7,9,11H,8,10H2,1H3,(H,23,26).
What are the key properties of N-(2-methylsulfanylphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
N-(2-methylsulfanylphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide has a molecular weight of 487.55 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide is sourced from PubChem (CID 4231524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).