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

C24H20F3N5O2S — CID 118307534

IUPAC3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)NCc3ccccn3)c2)c1
InChIInChI=1S/C24H20F3N5O2S/c1-16-11-18(13-20(12-16)31-23-29-10-8-22(32-23)24(25,26)27)17-5-4-7-21(14-17)35(33,34)30-15-19-6-2-3-9-28-19/h2-14,30H,15H2,1H3,(H,29,31,32)
InChIKeyYQFZXMNCLHHMKJ-UHFFFAOYSA-N
MW499.52 g/mol
LogP5.09
Rot. Bonds7

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

3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide (PubChem CID 118307534) has the molecular formula C24H20F3N5O2S and a molecular weight of 499.52 g/mol. Its IUPAC name is 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
PubChem CID118307534
Molecular FormulaC24H20F3N5O2S
Molecular Weight499.52 g/mol
Exact Mass499.13
IUPAC Name3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)NCc3ccccn3)c2)c1
InChIInChI=1S/C24H20F3N5O2S/c1-16-11-18(13-20(12-16)31-23-29-10-8-22(32-23)24(25,26)27)17-5-4-7-21(14-17)35(33,34)30-15-19-6-2-3-9-28-19/h2-14,30H,15H2,1H3,(H,29,31,32)
InChIKeyYQFZXMNCLHHMKJ-UHFFFAOYSA-N
XLogP5.09
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 55.09
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-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide (CID 118307534) is 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)NCc3ccccn3)c2)c1.
What is the InChIKey of 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The InChIKey is YQFZXMNCLHHMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O2S/c1-16-11-18(13-20(12-16)31-23-29-10-8-22(32-23)24(25,26)27)17-5-4-7-21(14-17)35(33,34)30-15-19-6-2-3-9-28-19/h2-14,30H,15H2,1H3,(H,29,31,32).
What are the key properties of 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide has a molecular weight of 499.52 g/mol, XLogP of 5.09, 7 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-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 118307534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).