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

C20H18F3N3O5S2 — CID 4228783

IUPACN-(3,4-dimethoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
SMILESCOc1ccc(NC(=O)CCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1OC
InChIInChI=1S/C20H18F3N3O5S2/c1-30-14-6-5-12(10-15(14)31-2)24-18(27)7-9-33(28,29)19-25-13(16-4-3-8-32-16)11-17(26-19)20(21,22)23/h3-6,8,10-11H,7,9H2,1-2H3,(H,24,27)
InChIKeyJRGIAIXJIVRCDG-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.04
Rot. Bonds8

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

N-(3,4-dimethoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide (PubChem CID 4228783) has the molecular formula C20H18F3N3O5S2 and a molecular weight of 501.51 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
PubChem CID4228783
Molecular FormulaC20H18F3N3O5S2
Molecular Weight501.51 g/mol
Exact Mass501.06
IUPAC NameN-(3,4-dimethoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
SMILESCOc1ccc(NC(=O)CCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1OC
InChIInChI=1S/C20H18F3N3O5S2/c1-30-14-6-5-12(10-15(14)31-2)24-18(27)7-9-33(28,29)19-25-13(16-4-3-8-32-16)11-17(26-19)20(21,22)23/h3-6,8,10-11H,7,9H2,1-2H3,(H,24,27)
InChIKeyJRGIAIXJIVRCDG-UHFFFAOYSA-N
XLogP4.04
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3,4-dimethoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide 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-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(2-thienylmethyl)acetamide
CID 993239
N-(3,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1152329
N-(4-Ethoxy-2-nitro-phenyl)-2-(4-thiophen-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 3145758
3-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 4231518
3-{[4-(2H-1,3-Benzodioxol-5-YL)-6-(trifluoromethyl)pyrimidin-2-YL]sulfonyl}-N-(3,4-dimethoxyphenyl)propanamide
CID 5074572
N-(3,4-dimethoxyphenyl)-4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide
CID 15987712
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]guanidine
CID 9567962
2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 1152338
N-(3,4-dimethoxyphenyl)-3-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanamide
CID 1166601
N-(3-hydroxyphenyl)-3-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanamide
CID 4228779
3-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-(3,4,5-trimethoxyphenyl)propanamide
CID 4231520
N-(4-methoxyphenyl)-3-{[4-(2-thienyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}propanamide
CID 11839080

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide (CID 4228783) is N-(3,4-dimethoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide is COc1ccc(NC(=O)CCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
The InChIKey is JRGIAIXJIVRCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O5S2/c1-30-14-6-5-12(10-15(14)31-2)24-18(27)7-9-33(28,29)19-25-13(16-4-3-8-32-16)11-17(26-19)20(21,22)23/h3-6,8,10-11H,7,9H2,1-2H3,(H,24,27).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
N-(3,4-dimethoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide has a molecular weight of 501.51 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide is sourced from PubChem (CID 4228783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).