4-[6-chloro-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide

C17H11ClF3N3O2S — CID 87332875

IUPAC4-[6-chloro-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(Cl)c2-c2ccccc2)cc1
InChIInChI=1S/C17H11ClF3N3O2S/c18-15-13(10-4-2-1-3-5-10)14(23-16(24-15)17(19,20)21)11-6-8-12(9-7-11)27(22,25)26/h1-9H,(H2,22,25,26)
InChIKeyKTXCFLIPLXLFCA-UHFFFAOYSA-N
MW413.81 g/mol
LogP4.13
Rot. Bonds3

About 4-[6-chloro-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide

4-[6-chloro-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 87332875) has the molecular formula C17H11ClF3N3O2S and a molecular weight of 413.81 g/mol. Its IUPAC name is 4-[6-chloro-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-chloro-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
PubChem CID87332875
Molecular FormulaC17H11ClF3N3O2S
Molecular Weight413.81 g/mol
Exact Mass413.02
IUPAC Name4-[6-chloro-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(Cl)c2-c2ccccc2)cc1
InChIInChI=1S/C17H11ClF3N3O2S/c18-15-13(10-4-2-1-3-5-10)14(23-16(24-15)17(19,20)21)11-6-8-12(9-7-11)27(22,25)26/h1-9H,(H2,22,25,26)
InChIKeyKTXCFLIPLXLFCA-UHFFFAOYSA-N
XLogP4.13
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.81
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[6-chloro-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide (CID 87332875) is 4-[6-chloro-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-chloro-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-chloro-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(Cl)c2-c2ccccc2)cc1.
What is the InChIKey of 4-[6-chloro-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is KTXCFLIPLXLFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O2S/c18-15-13(10-4-2-1-3-5-10)14(23-16(24-15)17(19,20)21)11-6-8-12(9-7-11)27(22,25)26/h1-9H,(H2,22,25,26).
What are the key properties of 4-[6-chloro-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
4-[6-chloro-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 413.81 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 87332875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).