4-[4-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide

C21H15F3N6O3S2 — CID 71718192

IUPAC4-[4-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cn(CC(F)(F)F)nc2N)cc1
InChIInChI=1S/C21H15F3N6O3S2/c22-21(23,24)12-30-11-17(19(26)28-30)13-1-3-15(4-2-13)33-18-6-5-16(9-14(18)10-25)35(31,32)29-20-27-7-8-34-20/h1-9,11H,12H2,(H2,26,28)(H,27,29)
InChIKeyVUXQLTUTDXWYEQ-UHFFFAOYSA-N
MW520.52 g/mol
LogP4.62
Rot. Bonds7

About 4-[4-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[4-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71718192) has the molecular formula C21H15F3N6O3S2 and a molecular weight of 520.52 g/mol. Its IUPAC name is 4-[4-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71718192
Molecular FormulaC21H15F3N6O3S2
Molecular Weight520.52 g/mol
Exact Mass520.06
IUPAC Name4-[4-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cn(CC(F)(F)F)nc2N)cc1
InChIInChI=1S/C21H15F3N6O3S2/c22-21(23,24)12-30-11-17(19(26)28-30)13-1-3-15(4-2-13)33-18-6-5-16(9-14(18)10-25)35(31,32)29-20-27-7-8-34-20/h1-9,11H,12H2,(H2,26,28)(H,27,29)
InChIKeyVUXQLTUTDXWYEQ-UHFFFAOYSA-N
XLogP4.62
TPSA135.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71718192) is 4-[4-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cn(CC(F)(F)F)nc2N)cc1.
What is the InChIKey of 4-[4-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is VUXQLTUTDXWYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O3S2/c22-21(23,24)12-30-11-17(19(26)28-30)13-1-3-15(4-2-13)33-18-6-5-16(9-14(18)10-25)35(31,32)29-20-27-7-8-34-20/h1-9,11H,12H2,(H2,26,28)(H,27,29).
What are the key properties of 4-[4-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[4-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 520.52 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71718192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).