3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C22H15F4N5O3S2 — CID 71716813

IUPAC3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1F
InChIInChI=1S/C22H15F4N5O3S2/c1-2-31-18(11-20(29-31)22(24,25)26)16-5-3-14(10-17(16)23)34-19-6-4-15(9-13(19)12-27)36(32,33)30-21-28-7-8-35-21/h3-11H,2H2,1H3,(H,28,30)
InChIKeyVBYPIXFFEYTPKZ-UHFFFAOYSA-N
MW537.52 g/mol
LogP5.65
Rot. Bonds7

About 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide

3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71716813) has the molecular formula C22H15F4N5O3S2 and a molecular weight of 537.52 g/mol. Its IUPAC name is 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71716813
Molecular FormulaC22H15F4N5O3S2
Molecular Weight537.52 g/mol
Exact Mass537.06
IUPAC Name3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1F
InChIInChI=1S/C22H15F4N5O3S2/c1-2-31-18(11-20(29-31)22(24,25)26)16-5-3-14(10-17(16)23)34-19-6-4-15(9-13(19)12-27)36(32,33)30-21-28-7-8-35-21/h3-11H,2H2,1H3,(H,28,30)
InChIKeyVBYPIXFFEYTPKZ-UHFFFAOYSA-N
XLogP5.65
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.52
LogP ≤ 55.65
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]-3-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71716813) is 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1F.
What is the InChIKey of 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is VBYPIXFFEYTPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N5O3S2/c1-2-31-18(11-20(29-31)22(24,25)26)16-5-3-14(10-17(16)23)34-19-6-4-15(9-13(19)12-27)36(32,33)30-21-28-7-8-35-21/h3-11H,2H2,1H3,(H,28,30).
What are the key properties of 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 537.52 g/mol, XLogP of 5.65, 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]-3-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71716813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).