3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide

C23H15ClF3N3O2S — CID 57468918

IUPAC3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cccc(-c3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C23H15ClF3N3O2S/c24-18-9-7-14(8-10-18)20-13-21(23(25,26)27)30-22(29-20)17-5-1-3-15(11-17)16-4-2-6-19(12-16)33(28,31)32/h1-13H,(H2,28,31,32)
InChIKeyNUDDNRXLFZNRLM-UHFFFAOYSA-N
MW489.91 g/mol
LogP5.80
Rot. Bonds4

About 3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide

3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide (PubChem CID 57468918) has the molecular formula C23H15ClF3N3O2S and a molecular weight of 489.91 g/mol. Its IUPAC name is 3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide
PubChem CID57468918
Molecular FormulaC23H15ClF3N3O2S
Molecular Weight489.91 g/mol
Exact Mass489.05
IUPAC Name3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cccc(-c3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C23H15ClF3N3O2S/c24-18-9-7-14(8-10-18)20-13-21(23(25,26)27)30-22(29-20)17-5-1-3-15(11-17)16-4-2-6-19(12-16)33(28,31)32/h1-13H,(H2,28,31,32)
InChIKeyNUDDNRXLFZNRLM-UHFFFAOYSA-N
XLogP5.80
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.91
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide (CID 57468918) is 3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2cccc(-c3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of 3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide?
The InChIKey is NUDDNRXLFZNRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N3O2S/c24-18-9-7-14(8-10-18)20-13-21(23(25,26)27)30-22(29-20)17-5-1-3-15(11-17)16-4-2-6-19(12-16)33(28,31)32/h1-13H,(H2,28,31,32).
What are the key properties of 3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide?
3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide has a molecular weight of 489.91 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 57468918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).