4-[5-(4-fluorophenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide

C17H11F4N3O3S — CID 135416030

IUPAC4-[5-(4-fluorophenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)[nH]c(=O)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H11F4N3O3S/c18-11-5-1-9(2-6-11)13-14(23-16(17(19,20)21)24-15(13)25)10-3-7-12(8-4-10)28(22,26)27/h1-8H,(H2,22,26,27)(H,23,24,25)
InChIKeyJLSMYWWOTZASGR-UHFFFAOYSA-N
MW413.35 g/mol
LogP2.91
Rot. Bonds3

About 4-[5-(4-fluorophenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide

4-[5-(4-fluorophenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide (PubChem CID 135416030) has the molecular formula C17H11F4N3O3S and a molecular weight of 413.35 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide
PubChem CID135416030
Molecular FormulaC17H11F4N3O3S
Molecular Weight413.35 g/mol
Exact Mass413.05
IUPAC Name4-[5-(4-fluorophenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)[nH]c(=O)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H11F4N3O3S/c18-11-5-1-9(2-6-11)13-14(23-16(17(19,20)21)24-15(13)25)10-3-7-12(8-4-10)28(22,26)27/h1-8H,(H2,22,26,27)(H,23,24,25)
InChIKeyJLSMYWWOTZASGR-UHFFFAOYSA-N
XLogP2.91
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[5-(4-fluorophenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-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 4-[5-(4-fluorophenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide (CID 135416030) is 4-[5-(4-fluorophenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)[nH]c(=O)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is JLSMYWWOTZASGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N3O3S/c18-11-5-1-9(2-6-11)13-14(23-16(17(19,20)21)24-15(13)25)10-3-7-12(8-4-10)28(22,26)27/h1-8H,(H2,22,26,27)(H,23,24,25).
What are the key properties of 4-[5-(4-fluorophenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide?
4-[5-(4-fluorophenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 413.35 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 135416030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).