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

C25H19F3N4O4S — CID 73294803

IUPAC4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/C25H19F3N4O4S/c1-15-11-18(13-20(12-15)30-24-29-10-9-22(31-24)25(26,27)28)17-3-2-4-21(14-17)37(35,36)32-19-7-5-16(6-8-19)23(33)34/h2-14,32H,1H3,(H,33,34)(H,29,30,31)
InChIKeyFUQBPRKMIWFXEU-UHFFFAOYSA-N
MW528.51 g/mol
LogP5.71
Rot. Bonds7

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

4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid (PubChem CID 73294803) has the molecular formula C25H19F3N4O4S and a molecular weight of 528.51 g/mol. Its IUPAC name is 4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid
PubChem CID73294803
Molecular FormulaC25H19F3N4O4S
Molecular Weight528.51 g/mol
Exact Mass528.11
IUPAC Name4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/C25H19F3N4O4S/c1-15-11-18(13-20(12-15)30-24-29-10-9-22(31-24)25(26,27)28)17-3-2-4-21(14-17)37(35,36)32-19-7-5-16(6-8-19)23(33)34/h2-14,32H,1H3,(H,33,34)(H,29,30,31)
InChIKeyFUQBPRKMIWFXEU-UHFFFAOYSA-N
XLogP5.71
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid (CID 73294803) is 4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-[[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)Nc3ccc(C(=O)O)cc3)c2)c1.
What is the InChIKey of 4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is FUQBPRKMIWFXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O4S/c1-15-11-18(13-20(12-15)30-24-29-10-9-22(31-24)25(26,27)28)17-3-2-4-21(14-17)37(35,36)32-19-7-5-16(6-8-19)23(33)34/h2-14,32H,1H3,(H,33,34)(H,29,30,31).
What are the key properties of 4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid?
4-[[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 4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 73294803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).