4-cyano-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide

C26H20FN3O5S2 — CID 58541496

About 4-cyano-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide

4-cyano-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide (PubChem CID 58541496) has the molecular formula C26H20FN3O5S2 and a molecular weight of 537.59 g/mol. Its IUPAC name is 4-cyano-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-cyano-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide
• PubChem CID: 58541496
• Molecular Formula: C26H20FN3O5S2
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.08
• IUPAC Name: 4-cyano-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide
• SMILES: COc1cccc(F)c1Oc1ccc(NS(=O)(=O)c2ccc(C#N)cc2)cc1CC(=O)Cc1nccs1
• InChI: InChI=1S/C26H20FN3O5S2/c1-34-24-4-2-3-22(27)26(24)35-23-10-7-19(13-18(23)14-20(31)15-25-29-11-12-36-25)30-37(32,33)21-8-5-17(16-28)6-9-21/h2-13,30H,14-15H2,1H3
• InChIKey: VXIQHFPCOWGFCD-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 118.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide?

The IUPAC name of 4-cyano-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide (CID 58541496) is 4-cyano-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide.

What is the SMILES notation for 4-cyano-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide?

The canonical SMILES for 4-cyano-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide is COc1cccc(F)c1Oc1ccc(NS(=O)(=O)c2ccc(C#N)cc2)cc1CC(=O)Cc1nccs1.

What is the InChIKey of 4-cyano-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide?

The InChIKey is VXIQHFPCOWGFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O5S2/c1-34-24-4-2-3-22(27)26(24)35-23-10-7-19(13-18(23)14-20(31)15-25-29-11-12-36-25)30-37(32,33)21-8-5-17(16-28)6-9-21/h2-13,30H,14-15H2,1H3.

What are the key properties of 4-cyano-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide?

4-cyano-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide has a molecular weight of 537.59 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 58541496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).