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

C23H17F3N4O2S — CID 25097718

IUPAC3-[3-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzenesulfonamide
SMILESCc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2cccc(-c3cccc(S(N)(=O)=O)c3)c2)n1
InChIInChI=1S/C23H17F3N4O2S/c1-14-10-20(18-8-9-21(28-13-18)23(24,25)26)30-22(29-14)17-6-2-4-15(11-17)16-5-3-7-19(12-16)33(27,31)32/h2-13H,1H3,(H2,27,31,32)
InChIKeyQLQRJMZTUHFCQM-UHFFFAOYSA-N
MW470.48 g/mol
LogP4.85
Rot. Bonds4

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

3-[3-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzenesulfonamide (PubChem CID 25097718) has the molecular formula C23H17F3N4O2S and a molecular weight of 470.48 g/mol. Its IUPAC name is 3-[3-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzenesulfonamide
PubChem CID25097718
Molecular FormulaC23H17F3N4O2S
Molecular Weight470.48 g/mol
Exact Mass470.10
IUPAC Name3-[3-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzenesulfonamide
SMILESCc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2cccc(-c3cccc(S(N)(=O)=O)c3)c2)n1
InChIInChI=1S/C23H17F3N4O2S/c1-14-10-20(18-8-9-21(28-13-18)23(24,25)26)30-22(29-14)17-6-2-4-15(11-17)16-5-3-7-19(12-16)33(27,31)32/h2-13H,1H3,(H2,27,31,32)
InChIKeyQLQRJMZTUHFCQM-UHFFFAOYSA-N
XLogP4.85
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 3-[3-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzenesulfonamide (CID 25097718) is 3-[3-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[3-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-[3-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzenesulfonamide is Cc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2cccc(-c3cccc(S(N)(=O)=O)c3)c2)n1.
What is the InChIKey of 3-[3-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzenesulfonamide?
The InChIKey is QLQRJMZTUHFCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O2S/c1-14-10-20(18-8-9-21(28-13-18)23(24,25)26)30-22(29-14)17-6-2-4-15(11-17)16-5-3-7-19(12-16)33(27,31)32/h2-13H,1H3,(H2,27,31,32).
What are the key properties of 3-[3-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzenesulfonamide?
3-[3-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzenesulfonamide has a molecular weight of 470.48 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 25097718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).