3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide

C23H17F3N6O3S — CID 71719984

IUPAC3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncccn3)cc2C#N)cc1
InChIInChI=1S/C23H17F3N6O3S/c1-2-32-19(13-21(30-32)23(24,25)26)15-4-6-17(7-5-15)35-20-9-8-18(12-16(20)14-27)36(33,34)31-22-28-10-3-11-29-22/h3-13H,2H2,1H3,(H,28,29,31)
InChIKeyZVJVQCWEISWMST-UHFFFAOYSA-N
MW514.49 g/mol
LogP4.84
Rot. Bonds7

About 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide

3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 71719984) has the molecular formula C23H17F3N6O3S and a molecular weight of 514.49 g/mol. Its IUPAC name is 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID71719984
Molecular FormulaC23H17F3N6O3S
Molecular Weight514.49 g/mol
Exact Mass514.10
IUPAC Name3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncccn3)cc2C#N)cc1
InChIInChI=1S/C23H17F3N6O3S/c1-2-32-19(13-21(30-32)23(24,25)26)15-4-6-17(7-5-15)35-20-9-8-18(12-16(20)14-27)36(33,34)31-22-28-10-3-11-29-22/h3-13H,2H2,1H3,(H,28,29,31)
InChIKeyZVJVQCWEISWMST-UHFFFAOYSA-N
XLogP4.84
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide (CID 71719984) is 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide is CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncccn3)cc2C#N)cc1.
What is the InChIKey of 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is ZVJVQCWEISWMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O3S/c1-2-32-19(13-21(30-32)23(24,25)26)15-4-6-17(7-5-15)35-20-9-8-18(12-16(20)14-27)36(33,34)31-22-28-10-3-11-29-22/h3-13H,2H2,1H3,(H,28,29,31).
What are the key properties of 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide?
3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 514.49 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 71719984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).