3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid

C25H19F3N4O4S — CID 118307630

About 3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid

3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid (PubChem CID 118307630) has the molecular formula C25H19F3N4O4S and a molecular weight of 528.51 g/mol. Its IUPAC name is 3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid
• PubChem CID: 118307630
• Molecular Formula: C25H19F3N4O4S
• Molecular Weight: 528.51 g/mol
• Exact Mass: 528.11
• IUPAC Name: 3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)Nc3cccc(C(=O)O)c3)c2)c1
• InChI: InChI=1S/C25H19F3N4O4S/c1-15-10-18(13-20(11-15)30-24-29-9-8-22(31-24)25(26,27)28)16-4-3-7-21(14-16)37(35,36)32-19-6-2-5-17(12-19)23(33)34/h2-14,32H,1H3,(H,33,34)(H,29,30,31)
• InChIKey: KBPJUVZHJFIMFF-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 121.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.51
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid?

The IUPAC name of 3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid (CID 118307630) is 3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid.

What is the SMILES notation for 3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid?

The canonical SMILES for 3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)Nc3cccc(C(=O)O)c3)c2)c1.

What is the InChIKey of 3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid?

The InChIKey is KBPJUVZHJFIMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O4S/c1-15-10-18(13-20(11-15)30-24-29-9-8-22(31-24)25(26,27)28)16-4-3-7-21(14-16)37(35,36)32-19-6-2-5-17(12-19)23(33)34/h2-14,32H,1H3,(H,33,34)(H,29,30,31).

What are the key properties of 3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid?

3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 528.51 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 118307630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).