3-cyano-4-[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide

C24H17F4N5O3S — CID 71717992

IUPAC3-cyano-4-[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCCn1nc(C(F)(F)F)cc1-c1cccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1
InChIInChI=1S/C24H17F4N5O3S/c1-2-33-20(12-22(31-33)24(26,27)28)15-4-3-5-18(10-15)36-21-8-7-19(11-16(21)13-29)37(34,35)32-23-9-6-17(25)14-30-23/h3-12,14H,2H2,1H3,(H,30,32)
InChIKeyIJRHHLNXDXEDAA-UHFFFAOYSA-N
MW531.49 g/mol
LogP5.59
Rot. Bonds7

About 3-cyano-4-[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide

3-cyano-4-[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 71717992) has the molecular formula C24H17F4N5O3S and a molecular weight of 531.49 g/mol. Its IUPAC name is 3-cyano-4-[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID71717992
Molecular FormulaC24H17F4N5O3S
Molecular Weight531.49 g/mol
Exact Mass531.10
IUPAC Name3-cyano-4-[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCCn1nc(C(F)(F)F)cc1-c1cccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1
InChIInChI=1S/C24H17F4N5O3S/c1-2-33-20(12-22(31-33)24(26,27)28)15-4-3-5-18(10-15)36-21-8-7-19(11-16(21)13-29)37(34,35)32-23-9-6-17(25)14-30-23/h3-12,14H,2H2,1H3,(H,30,32)
InChIKeyIJRHHLNXDXEDAA-UHFFFAOYSA-N
XLogP5.59
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.49
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (CID 71717992) is 3-cyano-4-[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is CCn1nc(C(F)(F)F)cc1-c1cccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1.
What is the InChIKey of 3-cyano-4-[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is IJRHHLNXDXEDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N5O3S/c1-2-33-20(12-22(31-33)24(26,27)28)15-4-3-5-18(10-15)36-21-8-7-19(11-16(21)13-29)37(34,35)32-23-9-6-17(25)14-30-23/h3-12,14H,2H2,1H3,(H,30,32).
What are the key properties of 3-cyano-4-[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
3-cyano-4-[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 531.49 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 71717992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).