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

C19H12F4N4O3S2 — CID 71719358

IUPAC3-fluoro-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(-c3cc(C(F)(F)F)[nH]n3)cc2)c(F)c1
InChIInChI=1S/C19H12F4N4O3S2/c20-14-9-13(32(28,29)27-18-24-7-8-31-18)5-6-16(14)30-12-3-1-11(2-4-12)15-10-17(26-25-15)19(21,22)23/h1-10H,(H,24,27)(H,25,26)
InChIKeyINKKPCOKAACWOZ-UHFFFAOYSA-N
MW484.46 g/mol
LogP5.28
Rot. Bonds6

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

3-fluoro-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide (PubChem CID 71719358) has the molecular formula C19H12F4N4O3S2 and a molecular weight of 484.46 g/mol. Its IUPAC name is 3-fluoro-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide
PubChem CID71719358
Molecular FormulaC19H12F4N4O3S2
Molecular Weight484.46 g/mol
Exact Mass484.03
IUPAC Name3-fluoro-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(-c3cc(C(F)(F)F)[nH]n3)cc2)c(F)c1
InChIInChI=1S/C19H12F4N4O3S2/c20-14-9-13(32(28,29)27-18-24-7-8-31-18)5-6-16(14)30-12-3-1-11(2-4-12)15-10-17(26-25-15)19(21,22)23/h1-10H,(H,24,27)(H,25,26)
InChIKeyINKKPCOKAACWOZ-UHFFFAOYSA-N
XLogP5.28
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.46
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide (CID 71719358) is 3-fluoro-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide is O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(-c3cc(C(F)(F)F)[nH]n3)cc2)c(F)c1.
What is the InChIKey of 3-fluoro-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide?
The InChIKey is INKKPCOKAACWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4N4O3S2/c20-14-9-13(32(28,29)27-18-24-7-8-31-18)5-6-16(14)30-12-3-1-11(2-4-12)15-10-17(26-25-15)19(21,22)23/h1-10H,(H,24,27)(H,25,26).
What are the key properties of 3-fluoro-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide?
3-fluoro-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide has a molecular weight of 484.46 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide is sourced from PubChem (CID 71719358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).