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

C23H16FN3O4S2 — CID 71716219

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

3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71716219) has the molecular formula C23H16FN3O4S2 and a molecular weight of 481.53 g/mol. Its IUPAC name is 3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 71716219
• Molecular Formula: C23H16FN3O4S2
• Molecular Weight: 481.53 g/mol
• Exact Mass: 481.06
• IUPAC Name: 3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: COc1cccc(-c2cc(F)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1
• InChI: InChI=1S/C23H16FN3O4S2/c1-30-18-4-2-3-15(11-18)20-13-17(24)5-7-22(20)31-21-8-6-19(12-16(21)14-25)33(28,29)27-23-26-9-10-32-23/h2-13H,1H3,(H,26,27)
• InChIKey: JIWVNNFPPJXFNC-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.53
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71716219) is 3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is COc1cccc(-c2cc(F)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1.

What is the InChIKey of 3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is JIWVNNFPPJXFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O4S2/c1-30-18-4-2-3-15(11-18)20-13-17(24)5-7-22(20)31-21-8-6-19(12-16(21)14-25)33(28,29)27-23-26-9-10-32-23/h2-13H,1H3,(H,26,27).

What are the key properties of 3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 481.53 g/mol, XLogP of 5.42, 7 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-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71716219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).