4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C22H19ClF2N4O3S2 — CID 71716340

IUPAC4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCC(C)(C)n1nccc1-c1cc(F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIInChI=1S/C22H19ClF2N4O3S2/c1-22(2,3)29-17(6-7-27-29)14-8-13(24)4-5-18(14)32-19-10-16(25)20(9-15(19)23)34(30,31)28-21-11-33-12-26-21/h4-12,28H,1-3H3
InChIKeyPZCIGBGAPKHWRK-UHFFFAOYSA-N
MW525.00 g/mol
LogP6.29
Rot. Bonds6

About 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 71716340) has the molecular formula C22H19ClF2N4O3S2 and a molecular weight of 525.00 g/mol. Its IUPAC name is 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID71716340
Molecular FormulaC22H19ClF2N4O3S2
Molecular Weight525.00 g/mol
Exact Mass524.06
IUPAC Name4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCC(C)(C)n1nccc1-c1cc(F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIInChI=1S/C22H19ClF2N4O3S2/c1-22(2,3)29-17(6-7-27-29)14-8-13(24)4-5-18(14)32-19-10-16(25)20(9-15(19)23)34(30,31)28-21-11-33-12-26-21/h4-12,28H,1-3H3
InChIKeyPZCIGBGAPKHWRK-UHFFFAOYSA-N
XLogP6.29
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.00
LogP ≤ 56.29
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]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 71716340) is 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is CC(C)(C)n1nccc1-c1cc(F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl.
What is the InChIKey of 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is PZCIGBGAPKHWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O3S2/c1-22(2,3)29-17(6-7-27-29)14-8-13(24)4-5-18(14)32-19-10-16(25)20(9-15(19)23)34(30,31)28-21-11-33-12-26-21/h4-12,28H,1-3H3.
What are the key properties of 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 525.00 g/mol, XLogP of 6.29, 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]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 71716340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).