3-cyano-4-[4-fluoro-2-(6-fluoro-3-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C21H12F2N4O3S2 — CID 71718029

IUPAC3-cyano-4-[4-fluoro-2-(6-fluoro-3-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccc(F)nc1
InChIInChI=1S/C21H12F2N4O3S2/c22-15-2-4-19(17(10-15)13-1-6-20(23)26-12-13)30-18-5-3-16(9-14(18)11-24)32(28,29)27-21-25-7-8-31-21/h1-10,12H,(H,25,27)
InChIKeyPXJRYWLRFUFZPJ-UHFFFAOYSA-N
MW470.48 g/mol
LogP4.95
Rot. Bonds6

About 3-cyano-4-[4-fluoro-2-(6-fluoro-3-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide

3-cyano-4-[4-fluoro-2-(6-fluoro-3-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71718029) has the molecular formula C21H12F2N4O3S2 and a molecular weight of 470.48 g/mol. Its IUPAC name is 3-cyano-4-[4-fluoro-2-(6-fluoro-3-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[4-fluoro-2-(6-fluoro-3-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71718029
Molecular FormulaC21H12F2N4O3S2
Molecular Weight470.48 g/mol
Exact Mass470.03
IUPAC Name3-cyano-4-[4-fluoro-2-(6-fluoro-3-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccc(F)nc1
InChIInChI=1S/C21H12F2N4O3S2/c22-15-2-4-19(17(10-15)13-1-6-20(23)26-12-13)30-18-5-3-16(9-14(18)11-24)32(28,29)27-21-25-7-8-31-21/h1-10,12H,(H,25,27)
InChIKeyPXJRYWLRFUFZPJ-UHFFFAOYSA-N
XLogP4.95
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-fluoro-2-(6-fluoro-3-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[4-fluoro-2-(6-fluoro-3-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71718029) is 3-cyano-4-[4-fluoro-2-(6-fluoro-3-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[4-fluoro-2-(6-fluoro-3-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[4-fluoro-2-(6-fluoro-3-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccc(F)nc1.
What is the InChIKey of 3-cyano-4-[4-fluoro-2-(6-fluoro-3-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is PXJRYWLRFUFZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F2N4O3S2/c22-15-2-4-19(17(10-15)13-1-6-20(23)26-12-13)30-18-5-3-16(9-14(18)11-24)32(28,29)27-21-25-7-8-31-21/h1-10,12H,(H,25,27).
What are the key properties of 3-cyano-4-[4-fluoro-2-(6-fluoro-3-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-cyano-4-[4-fluoro-2-(6-fluoro-3-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 470.48 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[4-fluoro-2-(6-fluoro-3-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71718029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).