3-[1-[4-(3,4-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]benzenesulfonamide

C20H12F5N5O2S — CID 57469076

IUPAC3-[1-[4-(3,4-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cn(-c3nc(-c4ccc(F)c(F)c4)cc(C(F)(F)F)n3)cn2)c1
InChIInChI=1S/C20H12F5N5O2S/c21-14-5-4-12(7-15(14)22)16-8-18(20(23,24)25)29-19(28-16)30-9-17(27-10-30)11-2-1-3-13(6-11)33(26,31)32/h1-10H,(H2,26,31,32)
InChIKeyNZBQUBLLCUSIIG-UHFFFAOYSA-N
MW481.41 g/mol
LogP3.94
Rot. Bonds4

About 3-[1-[4-(3,4-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]benzenesulfonamide

3-[1-[4-(3,4-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]benzenesulfonamide (PubChem CID 57469076) has the molecular formula C20H12F5N5O2S and a molecular weight of 481.41 g/mol. Its IUPAC name is 3-[1-[4-(3,4-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-[4-(3,4-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]benzenesulfonamide
PubChem CID57469076
Molecular FormulaC20H12F5N5O2S
Molecular Weight481.41 g/mol
Exact Mass481.06
IUPAC Name3-[1-[4-(3,4-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cn(-c3nc(-c4ccc(F)c(F)c4)cc(C(F)(F)F)n3)cn2)c1
InChIInChI=1S/C20H12F5N5O2S/c21-14-5-4-12(7-15(14)22)16-8-18(20(23,24)25)29-19(28-16)30-9-17(27-10-30)11-2-1-3-13(6-11)33(26,31)32/h1-10H,(H2,26,31,32)
InChIKeyNZBQUBLLCUSIIG-UHFFFAOYSA-N
XLogP3.94
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-[4-(3,4-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(3,4-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]benzenesulfonamide?
The IUPAC name of 3-[1-[4-(3,4-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]benzenesulfonamide (CID 57469076) is 3-[1-[4-(3,4-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-[1-[4-(3,4-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]benzenesulfonamide?
The canonical SMILES for 3-[1-[4-(3,4-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2cn(-c3nc(-c4ccc(F)c(F)c4)cc(C(F)(F)F)n3)cn2)c1.
What is the InChIKey of 3-[1-[4-(3,4-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]benzenesulfonamide?
The InChIKey is NZBQUBLLCUSIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F5N5O2S/c21-14-5-4-12(7-15(14)22)16-8-18(20(23,24)25)29-19(28-16)30-9-17(27-10-30)11-2-1-3-13(6-11)33(26,31)32/h1-10H,(H2,26,31,32).
What are the key properties of 3-[1-[4-(3,4-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]benzenesulfonamide?
3-[1-[4-(3,4-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]benzenesulfonamide has a molecular weight of 481.41 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(3,4-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 57469076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).