4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C22H20F2N4O3S2 — CID 71720453

IUPAC4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC(C)(C)n1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F
InChIInChI=1S/C22H20F2N4O3S2/c1-22(2,3)28-18(8-9-26-28)16-12-14(23)4-6-19(16)31-20-7-5-15(13-17(20)24)33(29,30)27-21-25-10-11-32-21/h4-13H,1-3H3,(H,25,27)
InChIKeyFEWDSGYBQURRBA-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.63
Rot. Bonds6

About 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71720453) has the molecular formula C22H20F2N4O3S2 and a molecular weight of 490.56 g/mol. Its IUPAC name is 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71720453
Molecular FormulaC22H20F2N4O3S2
Molecular Weight490.56 g/mol
Exact Mass490.09
IUPAC Name4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC(C)(C)n1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F
InChIInChI=1S/C22H20F2N4O3S2/c1-22(2,3)28-18(8-9-26-28)16-12-14(23)4-6-19(16)31-20-7-5-15(13-17(20)24)33(29,30)27-21-25-10-11-32-21/h4-13H,1-3H3,(H,25,27)
InChIKeyFEWDSGYBQURRBA-UHFFFAOYSA-N
XLogP5.63
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71720453) is 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is CC(C)(C)n1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F.
What is the InChIKey of 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is FEWDSGYBQURRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3S2/c1-22(2,3)28-18(8-9-26-28)16-12-14(23)4-6-19(16)31-20-7-5-15(13-17(20)24)33(29,30)27-21-25-10-11-32-21/h4-13H,1-3H3,(H,25,27).
What are the key properties of 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 490.56 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71720453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).