3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-pyridin-3-ylbenzenesulfonamide

C23H18F3N5O2S — CID 118307648

IUPAC3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-pyridin-3-ylbenzenesulfonamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)Nc3cccnc3)c2)c1
InChIInChI=1S/C23H18F3N5O2S/c1-15-10-17(12-19(11-15)29-22-28-9-7-21(30-22)23(24,25)26)16-4-2-6-20(13-16)34(32,33)31-18-5-3-8-27-14-18/h2-14,31H,1H3,(H,28,29,30)
InChIKeyHNKYGKKBXYFFSJ-UHFFFAOYSA-N
MW485.49 g/mol
LogP5.41
Rot. Bonds6

About 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-pyridin-3-ylbenzenesulfonamide

3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-pyridin-3-ylbenzenesulfonamide (PubChem CID 118307648) has the molecular formula C23H18F3N5O2S and a molecular weight of 485.49 g/mol. Its IUPAC name is 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-pyridin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-pyridin-3-ylbenzenesulfonamide
PubChem CID118307648
Molecular FormulaC23H18F3N5O2S
Molecular Weight485.49 g/mol
Exact Mass485.11
IUPAC Name3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-pyridin-3-ylbenzenesulfonamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)Nc3cccnc3)c2)c1
InChIInChI=1S/C23H18F3N5O2S/c1-15-10-17(12-19(11-15)29-22-28-9-7-21(30-22)23(24,25)26)16-4-2-6-20(13-16)34(32,33)31-18-5-3-8-27-14-18/h2-14,31H,1H3,(H,28,29,30)
InChIKeyHNKYGKKBXYFFSJ-UHFFFAOYSA-N
XLogP5.41
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.49
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-pyridin-3-ylbenzenesulfonamide?
The IUPAC name of 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-pyridin-3-ylbenzenesulfonamide (CID 118307648) is 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-pyridin-3-ylbenzenesulfonamide.
What is the SMILES notation for 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-pyridin-3-ylbenzenesulfonamide?
The canonical SMILES for 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-pyridin-3-ylbenzenesulfonamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)Nc3cccnc3)c2)c1.
What is the InChIKey of 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-pyridin-3-ylbenzenesulfonamide?
The InChIKey is HNKYGKKBXYFFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2S/c1-15-10-17(12-19(11-15)29-22-28-9-7-21(30-22)23(24,25)26)16-4-2-6-20(13-16)34(32,33)31-18-5-3-8-27-14-18/h2-14,31H,1H3,(H,28,29,30).
What are the key properties of 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-pyridin-3-ylbenzenesulfonamide?
3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-pyridin-3-ylbenzenesulfonamide has a molecular weight of 485.49 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-pyridin-3-ylbenzenesulfonamide is sourced from PubChem (CID 118307648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).