3-cyano-4-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide

C21H12F5N5O3S2 — CID 71716832

IUPAC3-cyano-4-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2C#N)c(F)c1
InChIInChI=1S/C21H12F5N5O3S2/c1-31-15(8-18(29-31)21(24,25)26)11-2-4-17(14(22)7-11)34-16-5-3-13(6-12(16)9-27)36(32,33)30-20-28-10-19(23)35-20/h2-8,10H,1H3,(H,28,30)
InChIKeyJDULECMFTUWFLE-UHFFFAOYSA-N
MW541.48 g/mol
LogP5.31
Rot. Bonds6

About 3-cyano-4-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide

3-cyano-4-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71716832) has the molecular formula C21H12F5N5O3S2 and a molecular weight of 541.48 g/mol. Its IUPAC name is 3-cyano-4-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71716832
Molecular FormulaC21H12F5N5O3S2
Molecular Weight541.48 g/mol
Exact Mass541.03
IUPAC Name3-cyano-4-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2C#N)c(F)c1
InChIInChI=1S/C21H12F5N5O3S2/c1-31-15(8-18(29-31)21(24,25)26)11-2-4-17(14(22)7-11)34-16-5-3-13(6-12(16)9-27)36(32,33)30-20-28-10-19(23)35-20/h2-8,10H,1H3,(H,28,30)
InChIKeyJDULECMFTUWFLE-UHFFFAOYSA-N
XLogP5.31
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide (CID 71716832) is 3-cyano-4-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide is Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2C#N)c(F)c1.
What is the InChIKey of 3-cyano-4-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is JDULECMFTUWFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F5N5O3S2/c1-31-15(8-18(29-31)21(24,25)26)11-2-4-17(14(22)7-11)34-16-5-3-13(6-12(16)9-27)36(32,33)30-20-28-10-19(23)35-20/h2-8,10H,1H3,(H,28,30).
What are the key properties of 3-cyano-4-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?
3-cyano-4-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 541.48 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71716832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).